Table 3
Open in new tab

Three indicators based on MolGPT and Murcko scaffolds of the original fentanyl and their analogues

Murcko scaffoldsValidityUniquenessNovelty
O=C(C1CC1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.3880.2790.973
O=C(C1CCCO1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.2910.3770.976
O=C(CCc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.5040.220.972
O=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.2040.3440.965
O=C(c1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.5120.2260.974
O=C(c1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.4540.2590.977
O=C1CCC2C3Cc4cccc5c4C2(CCN3)C1O5.c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc10.0320.580.926
O = c1[nH]nnn1CCN1CCC(Nc2ccccc2)CC10.2330.3130.963
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc10.6860.1820.973
c1ccc(CC[NH+]2CCC(Nc3ccccc3)CC2)cc10.6890.1840.975
c1ccc(CN2CCC(Nc3ccccc3)CC2)cc10.6860.1750.971
c1ccc(NC2CCN(CCc3cccs3)CC2)cc10.6030.2150.981
c1ccc(NC2CCNCC2)cc10.6180.2380.98
c1ccccc10.530.2490.986
Murcko scaffoldsValidityUniquenessNovelty
O=C(C1CC1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.3880.2790.973
O=C(C1CCCO1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.2910.3770.976
O=C(CCc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.5040.220.972
O=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.2040.3440.965
O=C(c1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.5120.2260.974
O=C(c1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.4540.2590.977
O=C1CCC2C3Cc4cccc5c4C2(CCN3)C1O5.c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc10.0320.580.926
O = c1[nH]nnn1CCN1CCC(Nc2ccccc2)CC10.2330.3130.963
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc10.6860.1820.973
c1ccc(CC[NH+]2CCC(Nc3ccccc3)CC2)cc10.6890.1840.975
c1ccc(CN2CCC(Nc3ccccc3)CC2)cc10.6860.1750.971
c1ccc(NC2CCN(CCc3cccs3)CC2)cc10.6030.2150.981
c1ccc(NC2CCNCC2)cc10.6180.2380.98
c1ccccc10.530.2490.986
Table 3
Open in new tab

Three indicators based on MolGPT and Murcko scaffolds of the original fentanyl and their analogues

Murcko scaffoldsValidityUniquenessNovelty
O=C(C1CC1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.3880.2790.973
O=C(C1CCCO1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.2910.3770.976
O=C(CCc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.5040.220.972
O=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.2040.3440.965
O=C(c1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.5120.2260.974
O=C(c1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.4540.2590.977
O=C1CCC2C3Cc4cccc5c4C2(CCN3)C1O5.c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc10.0320.580.926
O = c1[nH]nnn1CCN1CCC(Nc2ccccc2)CC10.2330.3130.963
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc10.6860.1820.973
c1ccc(CC[NH+]2CCC(Nc3ccccc3)CC2)cc10.6890.1840.975
c1ccc(CN2CCC(Nc3ccccc3)CC2)cc10.6860.1750.971
c1ccc(NC2CCN(CCc3cccs3)CC2)cc10.6030.2150.981
c1ccc(NC2CCNCC2)cc10.6180.2380.98
c1ccccc10.530.2490.986
Murcko scaffoldsValidityUniquenessNovelty
O=C(C1CC1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.3880.2790.973
O=C(C1CCCO1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.2910.3770.976
O=C(CCc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.5040.220.972
O=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.2040.3440.965
O=C(c1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.5120.2260.974
O=C(c1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC10.4540.2590.977
O=C1CCC2C3Cc4cccc5c4C2(CCN3)C1O5.c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc10.0320.580.926
O = c1[nH]nnn1CCN1CCC(Nc2ccccc2)CC10.2330.3130.963
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc10.6860.1820.973
c1ccc(CC[NH+]2CCC(Nc3ccccc3)CC2)cc10.6890.1840.975
c1ccc(CN2CCC(Nc3ccccc3)CC2)cc10.6860.1750.971
c1ccc(NC2CCN(CCc3cccs3)CC2)cc10.6030.2150.981
c1ccc(NC2CCNCC2)cc10.6180.2380.98
c1ccccc10.530.2490.986
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