Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- [O-][N+](=O)c1cc(c(O)cc1OC)C(=O)c1ccccc1
MolClass #152639
KAFQLALPPHCTFH-UHFFFAOYSA-N
- Cc1cc(Cl)ccc1NC(=S)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
MolClass #152640
IHAJEHBQNSMIRP-UHFFFAOYSA-N
- OC(C(=O)NN=Cc1cccc(Cl)c1)(c1ccccc1)c1ccccc1
MolClass #152641
LDJOLBRGPYRZHQ-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1)C1C2C(=O)CC(C)(C)CC=2OC2CC(C)(C)CC(=O)C1=2
MolClass #152642
FKQZCAOBKRTYCO-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1C)C(=O)NCc1cccnc1
MolClass #152643
GZOHMXVSEIUWAV-UHFFFAOYSA-N
- CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1
MolClass #152644
WZJLTZGBHVFWQZ-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1C)C(=O)N1CCN(CC1)c1cccc(Cl)c1
MolClass #152645
CMAYDJNYJPAZQZ-UHFFFAOYSA-N
- Cc1ccc(cc1)c1cc2N=C3CCCC3=C(n2n1)C(F)(F)F
MolClass #152646
OUWNRWNKFICTLK-UHFFFAOYSA-N
- OC(C(=O)NN=Cc1cccc(I)c1)(c1ccccc1)c1ccccc1
MolClass #152647
NHUAEMXYKCCOAY-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C1C2C(=O)CC(C)(C)CC=2NC2CC(C)(C)CC(=O)C1=2
MolClass #152648
VXTIMMAQPHHBAG-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(O)c2c(=O)c3ccccc3c(=O)c2c1O
MolClass #152649
XFCZXCPTORHUIY-UHFFFAOYSA-N
- Cc1cccc(C)c1N1CCN(CC1)CC(O)COc1ccc(cc1)C(=O)c1ccc(Cl)cc1
MolClass #152650
CEKYMXLCRNPJCV-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(c(Cl)c1)c1oc(cc1)C1C2C(=O)CC(C)(C)CC=2OC2CC(C)(C)CC(=O)C1=2
MolClass #152651
DWZLOWIXAZUOMU-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(Br)c(C)c1
MolClass #152652
LYVJPHZGXAVXSN-UHFFFAOYSA-N
- CC(C)c1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1
MolClass #152653
HPUVIXGUYAQPCL-UHFFFAOYSA-N
- Cc1nn(c(=O)c1=CNc1ccccc1O)c1ccccc1
MolClass #152654
QUTKCZIUFHFTAW-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1C)C(=O)NCCC1CCCCC=1
MolClass #152655
QIDABXJLBCWPLB-UHFFFAOYSA-N
- Cc1ccc(cc1C)C(=O)NCCC1CCCCC=1
MolClass #152656
ANEHEILYHUYRGB-UHFFFAOYSA-N
- COc1ccccc1C(=O)Nc1ccccn1
MolClass #152657
FHPWTYWEPNEAQY-UHFFFAOYSA-N
- Fc1ccc(cc1)c1nn(cc1C=Nc1ccccc1)c1ccccc1
MolClass #152658
QXKCUZHGBOWGNG-UHFFFAOYSA-N
- O.COc1cc(O)c(cc1S(O)(=O)=O)C(=O)c1ccccc1
MolClass #152659
MGLMEJLINAZYBG-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccc(Br)cc1
MolClass #152660
SOHBTEQKNABZAP-UHFFFAOYSA-N
- COc1ccc(C=NNC(=O)C(O)c2ccccc2)cc1Cl
MolClass #152661
LCEBHRQXCWLNKE-UHFFFAOYSA-N
- COc1cc(C=NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc(OC)c1OC
MolClass #152662
FCBJZYDIJASIOP-UHFFFAOYSA-N
- Cc1nn(c(=O)c1=CNc1ccc(Cl)c(c1)C(O)=O)c1ccccc1
MolClass #152663
AHVYYNOBXFUYOX-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1C(=O)NCCC1CCCCC=1
MolClass #152664
JFRZRWQXBBUJEV-UHFFFAOYSA-N
- CCOc1ccc(cc1)S(=O)(=O)Nc1ccc(Br)c(C)c1
MolClass #152665
FUOXBMBUROAHIO-UHFFFAOYSA-N
- Cc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
MolClass #152666
ZYZASMFVXCZPEW-UHFFFAOYSA-N
- Oc1cc(Oc2ccccc2)c(O)c2c(=O)c3ccccc3c(=O)c12
MolClass #152667
YWVVRPJWXVQJNX-UHFFFAOYSA-N
- Nc1c(C#N)c(C#N)c(O)c2c(=O)c3ccccc3c(=O)c12
MolClass #152668
MFVRNTLOEGHWAF-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(Cl)c(NN=c2c(C)nn(c2=O)c2ccccc2)c(Cl)c1
MolClass #152669
NMALSCWAVRRZRQ-UHFFFAOYSA-N
- CN1N(c2ccccc2)C(=O)C(N=Cc2cc(Cl)ccc2O)=C1C
MolClass #152670
OWOCVNPGMVWPJP-UHFFFAOYSA-N
- Cc1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1Br
MolClass #152671
DKIVVAAAHMTWGF-UHFFFAOYSA-N
- OC(C(=O)NN=Cc1c(O)ccc2ccccc21)c1ccccc1
MolClass #152672
GOQUJXHLVQVSOE-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(c(C)c1C)c1oc(cc1)C1C2C(=O)CC(C)(C)CC=2OC2CC(C)(C)CC(=O)C1=2
MolClass #152673
AGFCVYSFIICPOY-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(C=O)cc(OCC)c1O
MolClass #152674
MDWLNBVKBMKTKN-UHFFFAOYSA-N
- Cc1cc(C)cc(c1)C(=O)NCCC1CCCCC=1
MolClass #152675
NURKWTWZKIBLMU-UHFFFAOYSA-N
- Clc1cccc(C=NNC(=O)Cc2ccccc2)c1
MolClass #152676
FAIXFZFTKRNHPN-UHFFFAOYSA-N
- Oc1c2ccccc2cc2c(=O)c3ccccc3c(=O)c12
MolClass #152677
QSBDPKZHNLGURW-UHFFFAOYSA-N
- Cl.Oc1ccc(cc1O)C(=O)CNC1CCCCC1
MolClass #152678
IRACFPUZETUEIN-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1NCc1cccnc1)C(F)(F)F
MolClass #152679
JZEHDHSDXXQIIM-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1c1oc(cc1)C1C2C(=O)CC(C)(C)CC=2OC2CC(C)(C)CC(=O)C1=2
MolClass #152680
AKJDKJAMABSQGK-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1C)S(=O)(=O)Nc1ccc(Br)c(C)c1
MolClass #152681
JFRKUBZGITYHGA-UHFFFAOYSA-N
- Oc1c(C=O)cc(Cc2ccccc2)cc1C=O
MolClass #152682
SSGCDTFBOKKEAY-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(Cl)cc1C(=O)NCCC1CCCCC=1
MolClass #152683
QKDIKBRVBFZHBP-UHFFFAOYSA-N
- Cc1c(C)c(NS(=O)(=O)c2ccccc2)ccc1Br
MolClass #152684
RTZQLOUJNWLJAM-UHFFFAOYSA-N
- Oc1ccc(Cl)cc1C=NNC(=O)Cc1ccccc1
MolClass #152685
PNMZFPBTUDWKCV-UHFFFAOYSA-N
- Oc1c2c(=O)c3ccccc3c(=O)c2ccc1S(O)(=O)=O
MolClass #152686
OAJSTIHCWHYVKO-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1O)C(=O)c1ccc(N(C)C)c(c1)[N+]([O-])=O
MolClass #152687
MIXZVSXCBHJDAU-UHFFFAOYSA-N
- Cc1nn(c(=O)c1=NNc1ccc(cc1)C(O)=O)c1ccccc1
MolClass #152688
GLCXXXSRMOJDKZ-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(Cc2ccccc2)ccc1O
MolClass #152689
NDIBMYMEBYRTTJ-UHFFFAOYSA-N
- CC1(C)CC(=O)C2C(c3oc(cc3)c3ccc(Cl)cc3Cl)C3C(=O)CC(C)(C)CC=3OC=2C1
MolClass #152690
ZDLDTNDFVNYFMO-UHFFFAOYSA-N
- Oc1c(Br)cc(Cc2ccccc2)cc1C=O
MolClass #152691
YJBRAWHUGVXENG-UHFFFAOYSA-N
- OC1n2nc(cc2N=C2CCCC=12)c1ccc(I)cc1
MolClass #152692
YUTZLBCUOAJGJL-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1)C(=O)NCCC1CCCCC=1
MolClass #152693
ICWIBITZFMNCNM-UHFFFAOYSA-N
- FC(F)(F)c1cc(NS(=O)(=O)c2ccccc2)ccc1Br
MolClass #152694
YYTIJAMJFDUHOD-UHFFFAOYSA-N
- COCc1cc(C)nc2sc3C(=O)OC(C)=Nc3c12
MolClass #152695
SXJKTOXHZOOLDU-UHFFFAOYSA-N
- O.COc1ccc(N)cc1.CC(C(=O)Nc1ccc(O)c2c(=O)c3ccccc3c(=O)c12)S(O)(=O)=O
MolClass #152696
AITLRYFQEASPAZ-UHFFFAOYSA-N
- CC(C)C1Oc2cc3OC(=O)C=Cc3cc2C1=O
MolClass #152697
PYTXVUBIYABGPG-UHFFFAOYSA-N
- Nc1cc(ccc1O)C(=O)c1ccc(O)c(N)c1
MolClass #152698
AEWGGPYHSLODJJ-UHFFFAOYSA-N
- COc1ccc(C=CC(=O)c2ccccc2O)cc1
MolClass #152699
NXBNYUSXDBHELA-UHFFFAOYSA-N
- Oc1ccc(cc1O)C(=O)c1ccccc1
MolClass #152700
ARWCZKJISXFBGI-UHFFFAOYSA-N
- Cc1ccccc1C(=O)CC(=O)c1ccccc1O
MolClass #152701
AINGELDNNQNLRR-UHFFFAOYSA-N
- CCCCCCCC(=O)c1ccc(OCC)cc1O
MolClass #152702
DECLJLXWJMFGNK-UHFFFAOYSA-N
- OC(=O)c1ccc(cc1C(O)=O)C(=O)c1ccc(O)cc1
MolClass #152703
QBNQZYSYEDBAIE-UHFFFAOYSA-N
- CC1(C)CC(=O)C2C(CC(=O)c3ccc(O)cc3)c3ccccc3OC=2C1
MolClass #152704
MGJUOHMAFACQFM-UHFFFAOYSA-N
- Cl.CC(C)NCC(=O)c1ccc(O)c(O)c1
MolClass #152705
IUNGEEAXDFWWSQ-UHFFFAOYSA-N
- Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1
MolClass #152706
KMHRFXOYFNUYGF-UHFFFAOYSA-N
- CC(C)(C)c1ccc(cc1)N(C=Cc1ccccc1)c1ccc2c(=O)c3ccccc3c(=O)c2c1O
MolClass #152707
PRADYHBINFRKCV-UHFFFAOYSA-N
- NC(=CC(=O)c1ccccc1O)C(Cl)(Cl)Cl
MolClass #152708
OYVUKFBTWAHZAM-UHFFFAOYSA-N
- CN(C)c1ccc(C=CC(=O)c2ccccc2O)cc1
MolClass #152709
NSBRMLGDDBWATL-UHFFFAOYSA-N
- Cc1ccc(C(=O)CC(=O)c2occc2)c(O)c1
MolClass #152710
CLCWHQRLCMKVKI-UHFFFAOYSA-N
- COc1ccc(cc1)C(=O)CC(=O)c1cc(C)ccc1O
MolClass #152711
VCEIXMZBKPBKQX-UHFFFAOYSA-N
- CCCCCCCOc1ccc(C(=O)CCC)c(O)c1
MolClass #152712
QOOXCOBXIUSDNQ-UHFFFAOYSA-N
- CC(=O)c1cc(Br)c(O)c(Br)c1O
MolClass #152713
AXKQYRSCSPGWBY-UHFFFAOYSA-N
- CCC(=O)c1cc(I)cc(I)c1O
MolClass #152714
FUMORTZQNOJMKZ-UHFFFAOYSA-N
- Oc1ccccc1C(=O)C=C(NCc1ccccc1)C(F)F
MolClass #152715
YOPHJVJCLFVNHP-UHFFFAOYSA-N
- Oc1c(NC(=O)c2ccccc2)ccc2c(=O)c3ccccc3c(=O)c12
MolClass #152716
MSRBGBUFKKUCQV-UHFFFAOYSA-N
- CN(C)C=CC=CC(=O)c1cccc(C(=O)C=CC=CN(C)C)c1O
MolClass #152717
RJCDDTVNXWLJCA-UHFFFAOYSA-N
- COC(=O)CCNc1ccc(O)c2c(=O)c3ccccc3c(=O)c12
MolClass #152718
YPAXZARCKVMKEA-UHFFFAOYSA-N
- Cc1ccc(c(O)c1)C(=O)CC(=O)c1ccccc1C
MolClass #152719
ZUNCJHDHTZWAKD-UHFFFAOYSA-N
- Nc1c(cc(O)c2c(=O)c3ccccc3c(=O)c12)N1CCCCCC1
MolClass #152720
FOWGRKALMKNUHG-UHFFFAOYSA-N
- Cc1ccc(O)c(c1)C(=O)CC(=O)c1occc1
MolClass #152721
AMIGZFMVJSRNEU-UHFFFAOYSA-N
- COc1ccc(c(O)c1)C(=O)C=C(N)C(F)(F)F
MolClass #152722
VIQFYLGRINQHQB-UHFFFAOYSA-N
- CCCCCC(=O)c1ccc(O)cc1O
MolClass #152723
SKUFHZAEFGZSQK-UHFFFAOYSA-N
- CNC(=CC(=O)c1ccccc1O)C(F)(F)F
MolClass #152724
OZKZTGJQNBKJBX-UHFFFAOYSA-N
- [Na+].[O-]S(=O)(=O)c1cc2c(=O)c3ccccc3c(=O)c2c(O)c1O
MolClass #152725
HFVAFDPGUJEFBQ-UHFFFAOYSA-M
- Cc1cc2Sc3ccccc3C(=O)c2cc1O
MolClass #152726
IPSXHZSTGGEFGR-UHFFFAOYSA-N
- Oc1ccccc1C(=O)CC(=O)c1ccc(Cl)cc1
MolClass #152727
GSKRVOHVQCUTJZ-UHFFFAOYSA-N
- Oc1ccccc1C(=O)CC(=O)c1ccccc1Cl
MolClass #152728
LHPUZLSWSLSCEQ-UHFFFAOYSA-N
- COc1ccc(cc1)C(=O)CC(=O)c1ccccc1O
MolClass #152729
POADMRQYSLLTGQ-UHFFFAOYSA-N
- NC1C(=O)Nc2ccc(O)c3c(=O)c4ccccc4c=1c23
MolClass #152730
ICBBMGLOFCOCFY-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)C(=O)CC
MolClass #152731
QBMNEQDIGXKFPL-UHFFFAOYSA-N
- CC(=O)c1c(O)c(cc(c1O)C(C)(C)C)C(C)(C)C
MolClass #152732
YQCPHIAZSZWIDY-UHFFFAOYSA-N
- Cl.CN(C)CCC(=O)c1ccc(O)cc1
MolClass #152733
IMFSZDLAAPZFDY-UHFFFAOYSA-N
- Oc1cc(c(O)c2c(=O)c3ccccc3c(=O)c12)c1cc(O)c2c(=O)c3ccccc3c(=O)c2c1O
MolClass #152734
MGZDNCWJINYJFH-UHFFFAOYSA-N
- Oc1ccc2Oc3ccc(O)cc3C(=O)c2c1
MolClass #152735
JXMFQSCZNDSWSX-UHFFFAOYSA-N
- Cc1ccc(O)c(c1)C(=O)CC(=O)c1ccccc1C
MolClass #152736
IXRYCWWRJIOAAO-UHFFFAOYSA-N
- Cc1ccc2Nc3c(Oc2c1)cc(O)c1c(=O)c2ccccc2c(=O)c31
MolClass #152737
HEAHTZNDLNUKHA-UHFFFAOYSA-N
- Oc1ccccc1C(=O)C=C(NCc1ccccc1)C(F)(F)F
MolClass #152738
IRQHZWBCAVELBI-UHFFFAOYSA-N