Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- CC(=O)Nc1ccc(cc1)S(=O)(=O)NC1Cc2ccccc2C1
MolClass #154639
AKKMZKRAAWVLCQ-UHFFFAOYSA-N
- Fc1cccc(Cl)c1CSCC(=O)NC1Cc2ccccc2C1
MolClass #154640
XVKJLNDQGLXAMW-UHFFFAOYSA-N
- O=C(CSc1nnnn1c1ccccc1)NC1Cc2ccccc2C1
MolClass #154641
LLBOXINZVAZALG-UHFFFAOYSA-N
- CC(C)(C)OC(=O)NCc1nnc(S)n1c1ccccc1
MolClass #154642
MLKWKXJCGAYVOB-UHFFFAOYSA-N
- O=C(NC1CCCC1)Nc1ccccc1
MolClass #154643
KODZEKGCUPWVLU-UHFFFAOYSA-N
- OC1(CC(=NN1)c1ccccc1)C(F)(F)F
MolClass #154644
WNDVRVOHAVKFIS-UHFFFAOYSA-N
- CSc1sc2cc(NC(=O)c3c(C)onc3c3ccccc3)ccc2n1
MolClass #154645
HPBQGBJCFLNKEG-UHFFFAOYSA-N
- Cc1ccc(CC(O)=O)cc1
MolClass #154646
GXXXUZIRGXYDFP-UHFFFAOYSA-N
- Br.s1cc(nc1c1ccncc1)c1ccccc1
MolClass #154647
VBEVGHXPEXOBKC-UHFFFAOYSA-N
- Br.s1cc(nc1c1cccnc1)c1ccc(cc1)c1ccccc1
MolClass #154648
SSAVOVPEFHWDSF-UHFFFAOYSA-N
- Br.[O-][N+](=O)c1cccc(c1)c1csc(Nc2ccccc2Cl)n1
MolClass #154649
OOHWEQWNTZPSDR-UHFFFAOYSA-N
- Clc1ccccc1C=NNC(=O)NN=Cc1ccccc1Cl
MolClass #154650
RQJZRYQANFTPKN-UHFFFAOYSA-N
- COc1ccc(C=NNC(N)=S)cc1OC
MolClass #154651
QUQXICHUDASLHF-UHFFFAOYSA-N
- Oc1ccc2ccccc2c1C=NNC(=O)NN=Cc1c(O)ccc2ccccc21
MolClass #154652
NZONBJBNHBVJMR-UHFFFAOYSA-N
- CCOC(=O)NN=Cc1ccccc1OCC
MolClass #154653
IRLIIJWNOQQCID-UHFFFAOYSA-N
- CCOC(=O)NN=Cc1sccc1
MolClass #154654
HFHGACUFBKMSFX-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C(=O)Nc1sccn1
MolClass #154655
SXVKIMCWFQAXPM-UHFFFAOYSA-N
- COc1cc(C=NNC(=S)NC2CC3CCC2C3)cc(OC)c1OC
MolClass #154656
VJORXLFZMPRGJB-UHFFFAOYSA-N
- Br.COc1ccc(cc1)c1scc(n1)c1ccc(cc1)c1ccccc1
MolClass #154657
ZPDPIWKBQNPUFD-UHFFFAOYSA-N
- CNC(=S)NN=Cc1cc(Br)cc(Br)c1O
MolClass #154658
KLONKKLSBDSLRJ-UHFFFAOYSA-N
- Br.COc1ccc(cc1)n1c(SCc2ccc(Br)cc2)nnc1c1occc1
MolClass #154659
QVAJTKJBQDFHEM-UHFFFAOYSA-N
- Clc1cccc(NC(=S)NNC(=O)c2ccncc2)c1
MolClass #154660
FFHIKXXAROVKKM-UHFFFAOYSA-N
- CC12NC(=O)NC1(C)NC(=O)N2
MolClass #154661
HTMUAOILEIFUNM-UHFFFAOYSA-N
- Cc1csc2ccc(Cl)cc12
MolClass #154662
UWDQVEPXORTQFO-UHFFFAOYSA-N
- Cc1c(sc2ccc(Cl)cc12)c1csc(n1)c1ccc(Cl)cc1
MolClass #154663
NWXBWGLFCQEUSD-UHFFFAOYSA-N
- Clc1ccc(cc1)C=c1c(=O)onc1CSc1ccccc1
MolClass #154664
QHMFOHRUEKIWDB-UHFFFAOYSA-N
- Fc1ccc(Oc2cccc(F)c2C#N)cc1
MolClass #154665
NOPNZSQHYZPSSX-UHFFFAOYSA-N
- COc1ccc(cc1CSC(Nc1cccc(F)c1)=NS(=O)(=O)c1ccccc1)C(C)=O
MolClass #154666
XIFXAAIVJHPQPH-UHFFFAOYSA-N
- COc1ccc(OC)c(c1)S(=O)(=O)Nc1ccc(cc1)C#N
MolClass #154667
LEJMKTRPTHAZNU-UHFFFAOYSA-N
- CC(C)(C)C(=O)NC(=S)Nc1cccc(c1)C(F)(F)F
MolClass #154668
OKZXZCBIZAMFCW-UHFFFAOYSA-N
- Fc1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1
MolClass #154669
URICZDJRKRXLCK-UHFFFAOYSA-N
- Nc1oc(c2occc2)c(c2occc2)c1C#N
MolClass #154670
RDQSOEAGWZLHBE-UHFFFAOYSA-N
- OC(=O)Cc1ccccc1I
MolClass #154671
IUHXGZHKSYYDIL-UHFFFAOYSA-N
- CC(=Cc1ccc(Cl)cc1)C(C)=NO
MolClass #154672
MHTJEUOFLVQMCL-UHFFFAOYSA-N
- OC(=O)C12CC3CC(CC(Br)(C3)C1)C2
MolClass #154673
DJUDQBVINJIMFO-UHFFFAOYSA-N
- CC(C)(O)C1CCC(C)(C)CC1
MolClass #154674
XNDIVHIBSYEVBE-UHFFFAOYSA-N
- CN1C(=O)C=C(OS(=O)(=O)c2ccc(C)cc2)c2ccccc12
MolClass #154675
FOGFRGBXWCIQPW-UHFFFAOYSA-N
- CC12CCC3C(CCC4=CC(=O)CCC34CO)C1CCC2OC(=O)c1ccccc1
MolClass #154676
OSPYUOYEOOYDPK-UHFFFAOYSA-N
- CC12CCC3C(CCC4CC5(CCC43C)OCCO5)C1CCC2O
MolClass #154677
FYVKKXPWOJKVKR-UHFFFAOYSA-N
- CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2=O
MolClass #154678
JRIZOGLBRPZBLQ-UHFFFAOYSA-N
- CC1C(OCCN1Cn1c(=O)c2ccccc2c1=O)c1ccccc1
MolClass #154679
GZWZBYCJNOQYIP-UHFFFAOYSA-N
- CSc1n(nc(N)c1c1ccccc1)S(=O)(=O)c1ccccc1
MolClass #154680
CLNASGNLHPAVRN-UHFFFAOYSA-N
- OC(=O)c1ccccc1NC(=O)Nc1ccc(cc1)C(F)(F)F
MolClass #154681
ZVVBUIBKBHVHHL-UHFFFAOYSA-N
- COc1cc(cc(OC)c1OC)C=c1nc(oc1=O)c1ccccc1I
MolClass #154682
XCJJCOLBIYCMFS-UHFFFAOYSA-N
- OC(=O)CC(CC(O)=O)c1ccc(cc1)C(F)(F)F
MolClass #154683
YBNGTQQWDSYSMK-UHFFFAOYSA-N
- OC(=O)CC(CC(=O)Nc1ccc(I)cc1F)c1ccc(cc1)C(F)(F)F
MolClass #154684
PXILNSZLMAZSLB-UHFFFAOYSA-N
- OC(=O)CSCC(=O)NC1CCN(CC1)Cc1ccccc1
MolClass #154685
XGWLQPIKFDOHIQ-UHFFFAOYSA-N
- NS(=O)(=O)c1ccc(cc1)N1N=Cc2ccccc2C1=O
MolClass #154686
ZDPRCKUYDKWLTJ-UHFFFAOYSA-N
- O=c1n(CN(CCSc2ccccc2)Cn2c(=O)c3ccccc3c2=O)c(=O)c2ccccc12
MolClass #154687
PDXHJUUKYFGIOC-UHFFFAOYSA-N
- CC(=O)c1ccc(cc1)N1C(=O)CSCC1=O
MolClass #154688
CZUQYBDQWZZSFU-UHFFFAOYSA-N
- OC(=O)C1C(N(Cc2ccc3OCOc3c2)C(=O)c2ccccc12)c1cccnc1
MolClass #154689
GAIWPVTYCYLGDP-UHFFFAOYSA-N
- CN1C(=O)N(C)C2NCN(CCCCCCO)CC=2C1=O
MolClass #154690
UCOGPLNDQOCJBZ-UHFFFAOYSA-N
- Cc1cc(C)cc(c1)N1C(=O)CC(Sc2ccccc2C(O)=O)C1=O
MolClass #154691
MVPYRNAORCHANT-UHFFFAOYSA-N
- COc1ccc(cc1)C(=Cc1ccc(OC)c(OC)c1)C#N
MolClass #154692
XUPZQTOIODRVQV-UHFFFAOYSA-N
- [O-][N+](=O)c1cc2cccc3C(=O)N(CCO)C(=O)c(c1)c23
MolClass #154693
DZWAVLDRXDPZOM-UHFFFAOYSA-N
- CCOc1ccc(cc1)C=C(C#N)c1cccc(Cl)c1
MolClass #154694
IIUQXDPIUTXASD-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1)C=C(C(=O)c1ccc(N)cc1)C(=O)c1ccc(cc1)c1ccccc1
MolClass #154695
ABQFHLASRNQIKH-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc2C(=O)N(Cc3occc3)C(=O)c3cccc1c32
MolClass #154696
FTTWIBPHZKRBSQ-UHFFFAOYSA-N
- OCCSc1ccc2C(=O)N(CCc3ccccn3)C(=O)c3cccc1c32
MolClass #154697
CRICFTYFCYJAKQ-UHFFFAOYSA-N
- Clc1cccc(NCn2c(=O)c3ccccc3c2=O)c1
MolClass #154698
MOZUUUFQJFCUHW-UHFFFAOYSA-N
- Cc1ccc(cc1Cl)N=Cc1sccc1
MolClass #154699
CPMBSPLTIXTNPV-UHFFFAOYSA-N
- O=C(NC(=S)NCc1ccncc1)c1ccccc1
MolClass #154700
BLPJQEHCDQOKBW-UHFFFAOYSA-N
- COc1cccc(NC(N)=S)c1
MolClass #154701
YGMXDSWMRIXNTI-UHFFFAOYSA-N
- CCOC(=O)c1ccc(NC(=O)CCC(O)=O)cc1
MolClass #154702
SOHDJPBMTCUKLK-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc2nsnc2c1
MolClass #154703
BXZPSERJJMAPSV-UHFFFAOYSA-N
- FC(F)(F)c1cc(Cl)c2nsnc2c1
MolClass #154704
LRXUJWQJCUIVBG-UHFFFAOYSA-N
- CCC(=O)Oc1ccc(NC(=S)NCCCO)cc1
MolClass #154705
OSRIZRGAEUQNFK-UHFFFAOYSA-N
- COc1ccccc1N=C1SCC(=O)N1Cc1occc1
MolClass #154706
LGXWPJIRMLDRST-UHFFFAOYSA-N
- Nc1ccc(N=Nc2ccc(cc2)S(N)(=O)=O)c2ccccc12
MolClass #154707
WMEUHDPAOLMAES-UHFFFAOYSA-N
- FC(F)(F)c1cc(cc(c1)C(F)(F)F)N=C1NCCNC(SS1)=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
MolClass #154708
GEEKFBAAYZAMAY-UHFFFAOYSA-N
- CC1=CC(=O)N2C(SC=C2c2ccc(Cl)cc2)=N1
MolClass #154709
PHDCQCLUKJDFOY-UHFFFAOYSA-N
- CSc1nnnn1c1c(C)cccc1C
MolClass #154710
FIQQRUWRTMUTHB-UHFFFAOYSA-N
- CCCOc1ccccc1C=NNC(=S)Nc1cccc(F)c1
MolClass #154711
HRENAEKAIWIPHJ-UHFFFAOYSA-N
- Fc1cccc(Nc2ccccc2C(=O)OCC(=O)c2ccccc2)c1
MolClass #154712
VNEXEHYDQVWKSD-UHFFFAOYSA-N
- O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccccc1
MolClass #154713
ATBSVNAMZDJKGK-UHFFFAOYSA-N
- Cc1cc(C)c(NC(=S)NCCCN2CCOCC2)c(C)c1
MolClass #154714
JLYLPBLETXOBNZ-UHFFFAOYSA-N
- Cl.COc1ccccc1NC(=N)SCc1ccccc1
MolClass #154715
HHBLPLTVVFDEHS-UHFFFAOYSA-N
- Clc1ccc(cc1)C(=O)COC(=O)c1ccccc1Nc1ccccc1
MolClass #154716
HUKPVNGOFGCJNL-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(OCCCOc2ccc(cc2)[N+]([O-])=O)cc1
MolClass #154717
LWXLFOWPHMXKCX-UHFFFAOYSA-N
- Clc1cc(Br)ccc1NC(=O)C(Cl)(Cl)Cl
MolClass #154718
VVXMPXQGTZFFQU-UHFFFAOYSA-N
- CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(C)cccc1C
MolClass #154719
YACQCFCSRCFYLU-UHFFFAOYSA-N
- FC(F)(F)c1cc(NC(=O)CN2CCOCC2)cc(c1)C(F)(F)F
MolClass #154720
ZOIAWWPMYGNMJA-UHFFFAOYSA-N
- Cc1cccc(C)c1N=C1SCCS1
MolClass #154721
YBUQRQJGQNXKEO-UHFFFAOYSA-N
- CC1=CC(=O)NC(=N1)c1ccccn1
MolClass #154722
DQUCWFVHSABFCW-UHFFFAOYSA-N
- Cc1cc(C)c2c(sc(C(=O)c3ccc(Cl)cc3)c2n2cccc2)n1
MolClass #154723
MVGGXAHLWXDNDO-UHFFFAOYSA-N
- FC(F)(F)c1cc(NC(=O)C(Sc2ccccn2)c2ccccc2)cc(c1)C(F)(F)F
MolClass #154724
JCLPCQTUUSVALA-UHFFFAOYSA-N
- [O-][N+](=O)c1c(C)nc(Sc2ccc(C)cc2)c(C#N)c1C
MolClass #154725
PSBJAWHNHWIELO-UHFFFAOYSA-N
- O=C1CC(=NO1)c1ccccc1
MolClass #154726
IHKNLPPRTQQACK-UHFFFAOYSA-N
- OC(=O)C1=COc2ccccc2C1=O
MolClass #154727
PCIITXGDSHXTSN-UHFFFAOYSA-N
- CN(C)c1ccc(cc1)C=NOC(=O)Nc1c(C)onc1c1c(Cl)cccc1Cl
MolClass #154728
RJZCDTOIBANVHY-UHFFFAOYSA-N
- Clc1cncc(Cl)c1NN=CC1CC2CC1C=C2
MolClass #154729
XILPEJDYRWRWLF-UHFFFAOYSA-N
- [O-][N+](=O)c1sc(cc1)C#N
MolClass #154730
FLYONFCGDKAMIH-UHFFFAOYSA-N
- Oc1nc(nc(n1)c1ccccc1)c1ccccc1
MolClass #154731
KODLDJGSBFMSDG-UHFFFAOYSA-N
- CSC(NCc1cccnc1)=NC#N
MolClass #154732
VCQFVMYUNDNYGZ-UHFFFAOYSA-N
- COC(=O)c1c(NC(=O)NN2CCCCC2)onc1c1c(Cl)cccc1Cl
MolClass #154733
ZEZLHIOPXBNTKW-UHFFFAOYSA-N
- NC(=NOC(=O)Nc1ccccc1)c1ccc(cc1)C1SCCS1
MolClass #154734
OKRRWVNPCLGMGS-UHFFFAOYSA-N
- CSc1nc(N)nc(n1)C(C)(C)C
MolClass #154735
YMAXBDGDQWDYKG-UHFFFAOYSA-N
- CSc1nc(N)nc(n1)N1CCCCC1
MolClass #154736
YZOGJJYRAKOFKZ-UHFFFAOYSA-N
- COC(=O)c1ccc(nc1)C(=O)OC
MolClass #154737
TUGSJNQAIMFEDY-UHFFFAOYSA-N
- O=C1CNC(=S)N1CCc1ccccn1
MolClass #154738
OIYFGLUNMIDAOO-UHFFFAOYSA-N