Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- C(NC1C=Cc2nnc(n2N=1)c1ccccc1)c1ccccc1
MolClass #151639
GDQBBQUDUFIVCD-UHFFFAOYSA-N
- Brc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1C=Cc2nncn2N=1
MolClass #151640
SEFSSZGWGNYQHR-UHFFFAOYSA-N
- Brc1oc(cc1)C(=O)N1CCN(CC1)C1C=Cc2nncn2N=1
MolClass #151641
USPNJXODKUSUQO-UHFFFAOYSA-N
- C1CCC(CC1)N1CCN(CC1)C1C=Cc2nncn2N=1
MolClass #151642
ZXEULOHXPKHQEJ-UHFFFAOYSA-N
- CN(C1CCCC1)C1CCN(CC1)C1C=Cc2nncn2N=1
MolClass #151643
NKCQNLKBCQSWLT-UHFFFAOYSA-N
- Cc1ccc(NC(=O)Nc2ccc3snnc3c2)cc1C
MolClass #151644
ZZHWQIDUZDBAAD-UHFFFAOYSA-N
- FC(F)(F)C1=CC(=Nc2cc(nn21)C(=O)N1CCc2ccccc2C1)c1sccc1
MolClass #151645
ZTLJTWNUGYFNOO-UHFFFAOYSA-N
- CCCCOc1ccc(cc1)c1oc(=O)c(=COCC)n1
MolClass #151646
IBGHDKDSGQPYBZ-UHFFFAOYSA-N
- CCCCOc1ccc(cc1)c1oc(=O)c(=CNc2cc(C)on2)n1
MolClass #151647
IQFMUAUENUHWSG-UHFFFAOYSA-N
- COc1ccc(cc1)c1nc2ccc(cc2nc1c1ccc(OC)cc1)C(O)=O
MolClass #151648
UDTOEGLUGAXBLG-UHFFFAOYSA-N
- O=C(NCCCN1CCOCC1)c1ccc2nc(c3sccc3)c(nc2c1)c1sccc1
MolClass #151649
VUCYRLCTXARMHS-UHFFFAOYSA-N
- CCN(CC)CCNC(=O)c1ccc2C(=O)N(Cc3ccc4OCOc4c3)C(=O)Nc2c1
MolClass #151650
ZKDQNTJVECRZOU-UHFFFAOYSA-N
- O=C1Oc2ccc3ccccc3c2C=C1C1NS(=O)(=O)c2ccccc2N=1
MolClass #151651
PWKPCFYPGWEMKY-UHFFFAOYSA-N
- OC(=O)CCC1NS(=O)(=O)c2ccccc2N=1
MolClass #151652
ZSZXWCIFIBRNAW-UHFFFAOYSA-N
- NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccccc3)C(=O)N12
MolClass #151653
UCRMJHYFBFLZOE-UHFFFAOYSA-N
- O=C1N(CCC2CCCCC=2)C(=S)Nc2ccccc12
MolClass #151654
JDECVXZEQNKTCE-UHFFFAOYSA-N
- O=C(CSC1=Nc2ccccc2C(=O)N1CCc1ccccc1)c1ccccc1
MolClass #151655
SPWUGFMHCMDBQP-UHFFFAOYSA-N
- O=C(CCCCCN1C(=S)Nc2ccccc2C1=O)N1CCc2ccccc2C1
MolClass #151656
YXQFNJGHPJVWGK-UHFFFAOYSA-N
- CCOC(=O)C1SC2=Nc3ccccc3C(=O)N2NC=1C
MolClass #151657
KSLNOIAJRZPEHS-UHFFFAOYSA-N
- O=C1C=C(CSC2=Nc3ccccc3C(=O)N2CC2CCCO2)N=C2C=CC=CN12
MolClass #151658
FOQVEGWDWBLUKK-UHFFFAOYSA-N
- COC(=O)c1ccc2C(=O)N(CC3CCCO3)C(SCC3=CC(=O)N4C=CC=CC4=N3)=Nc2c1
MolClass #151659
RGABKMNUKHRJMR-UHFFFAOYSA-N
- CC(=O)NCCN1C(=O)c2ccccc2N=C1SCC(=O)NCC1CCCO1
MolClass #151660
NWXRJLXZNNWWAU-UHFFFAOYSA-N
- Cc1onc(NC(=O)CSC2=Nc3ccc(Br)cc3c3nc4ccccc4n23)c1
MolClass #151661
NTMMJAJHLGVLPS-UHFFFAOYSA-N
- ClC1C=CC2=NC(CSC3=Nc4ccccc4C(=O)N3CCCC(=O)N3CCCC3)=CC(=O)N2C=1
MolClass #151662
LXJWHQIAGLNCGV-UHFFFAOYSA-N
- O=C(CSC1=Nc2cc3OCOc3cc2C(=O)N1CCC1CCCCC=1)NCc1ccccc1
MolClass #151663
DUELXKRDGALVEJ-UHFFFAOYSA-N
- CCC(SC1=Nc2cc3OCOc3cc2C(=O)N1Cc1occc1)C(=O)NCCOC
MolClass #151664
YLYWICYBBFYUJO-UHFFFAOYSA-N
- CCOc1ccc(cc1)N1C(=S)SC2C(=O)NC(SCC(=O)NCc3occc3)=NC1=2
MolClass #151665
NHTKFQSVGUXBFO-UHFFFAOYSA-N
- COc1cccc(c1)N1C(=S)SC2C(=O)NC(SCC(=O)N3CCCC3)=NC1=2
MolClass #151666
PLPXIIYMQFTJHU-UHFFFAOYSA-N
- Clc1ccc(CSC2=Nc3cc(ccc3C(=O)N2CC=C)C(=O)NCC2CCCO2)cc1
MolClass #151667
FXAKVGDMISPFLA-UHFFFAOYSA-N
- CCCCCN1C(=O)c2ccc(cc2N=C1SCC1CCCO1)C(=O)N1CCC(CC1)C(N)=O
MolClass #151668
HLUXIOZARVJIKC-UHFFFAOYSA-N
- Clc1ccc(cc1)C(=O)CSC1=Nc2cc(ccc2C(=O)N1CC=C)C(=O)NCC1CCCO1
MolClass #151669
SFVJECDIBQQKAY-UHFFFAOYSA-N
- ClC1C=CC2=NC(CSc3nc(Nc4ccc5OCOc5c4)c4ccccc4n3)=CC(=O)N2C=1
MolClass #151670
MVBGQQBYRCWISJ-UHFFFAOYSA-N
- Fc1ccc(Nc2nc(SCC3=CC(=O)N4C=CC=CC4=N3)nc3ccccc23)cc1F
MolClass #151671
SWXVNJORNWTDJB-UHFFFAOYSA-N
- CN(C)C(=O)c1sc2N(CC3=CC(=O)N4C(C)=CC=CC4=N3)C(=O)N(C(=O)c2c1C)c1ccc(F)cc1
MolClass #151672
VSCGGMDZQKYQGE-UHFFFAOYSA-N
- NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)C1C=CC2=Nc3ccccc3C(=O)N2C=1
MolClass #151673
KXWHBRCAUMHJBR-UHFFFAOYSA-N
- COC(=O)c1sc2N=C3SCC(=NN3C(=O)c2c1C)c1ccccc1
MolClass #151674
JUXKZXWHUWEAEJ-UHFFFAOYSA-N
- Clc1ccc(cc1)n1ncc2c(NCc3occc3)ncnc12
MolClass #151675
YPMLSXLTHRVJJY-UHFFFAOYSA-N
- Clc1ccc(cc1)n1ncc2c(NCCCn3ccnc3)ncnc12
MolClass #151676
UWIHEAUBPVSWLQ-UHFFFAOYSA-N
- Cc1cccc(Nc2ncnc3n(ncc23)c2ccc(Cl)cc2)c1
MolClass #151677
WXCCYGGDTQAODI-UHFFFAOYSA-N
- CSc1ccccc1Nc1ncnc2n(ncc12)c1ccccc1
MolClass #151678
CYEYOWTUWPIHFA-UHFFFAOYSA-N
- Fc1ccc(Nc2ncnc3n(ncc23)c2ccccc2)c(F)c1
MolClass #151679
HPCJVDJGWWHQGJ-UHFFFAOYSA-N
- COc1ccc(cc1)n1ncc2c(Nc3ccc(F)cc3F)ncnc12
MolClass #151680
AFLDPJZTXSWALS-UHFFFAOYSA-N
- CCN(CC)C(=O)C1CCCN(C1)c1ncnc2n(ncc12)c1ccc(C)cc1C
MolClass #151681
JCKUTDZMKPYQEC-UHFFFAOYSA-N
- CC1CCN(CC1)c1ncnc2n(ncc12)c1ccccc1
MolClass #151682
NOFDEZRNBGBDDD-UHFFFAOYSA-N
- NC(=O)C1CCN(CC1)c1ncnc2n(ncc12)c1ccc(Cl)cc1
MolClass #151683
QNLXXUDFONLSHX-UHFFFAOYSA-N
- Clc1ccc(cc1)n1ncc2c(ncnc12)N1CCN(CC1)c1ccccc1
MolClass #151684
FNTMFQKNZRVBPM-UHFFFAOYSA-N
- Clc1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)c1ccccc1
MolClass #151685
PCBHIUCGXAQKLP-UHFFFAOYSA-N
- Clc1cccc(c1)N1CCN(CC1)c1ncnc2n(ncc12)c1ccccc1
MolClass #151686
OLZULHMAKYNBAB-UHFFFAOYSA-N
- Fc1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)c1ccccc1
MolClass #151687
AHOIVVKRHCTFHO-UHFFFAOYSA-N
- Fc1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)c1ccc(Cl)cc1
MolClass #151688
VQUAFVNBLPVXIK-UHFFFAOYSA-N
- COc1ccc(cc1)N1CCN(CC1)c1ncnc2n(ncc12)c1ccc(OC)cc1
MolClass #151689
VNQYFGASUSKDRH-UHFFFAOYSA-N
- COc1ccc(cc1)n1ncc2c(ncnc12)N1CCN(C(C)C1)c1ccc(C)cc1
MolClass #151690
GBKHQRIPFHIPDL-UHFFFAOYSA-N
- Clc1ccc(cc1)n1ncc2c(ncnc12)N1CC(=O)N(CCc2ccccc2)C(=O)C1
MolClass #151691
OLJSROUVAGQYMU-UHFFFAOYSA-N
- O=C1C=CC=C2C3CC(CN(C3)c3ncnc4n(ncc34)c3ccccc3)CN12
MolClass #151692
QWYGLTNELAHRCK-UHFFFAOYSA-N
- C(CNc1ncnc2n(ncc12)c1ccccc1)CN1CCOCC1
MolClass #151693
HQMLWERCNASPRE-UHFFFAOYSA-N
- OC1(C[N+](=C2SCCN21)c1ccccc1)c1ccc(Cl)cc1
MolClass #151694
FMAWMBNOOLGQPY-UHFFFAOYSA-N
- COc1ccc(cc1)C1(O)C[N+](=C2SCCCN21)c1ccc(Br)cc1
MolClass #151695
XXWNDHLYPSKIQB-UHFFFAOYSA-N
- OC1(C[N+](=C2SCCCN21)c1ccc(Br)cc1)c1sccc1
MolClass #151696
XFVLQWKDKBTJAP-UHFFFAOYSA-N
- CCOc1ccc(cc1)[N+]1CC(O)(N2CCCSC2=1)c1ccc(OC(F)F)cc1
MolClass #151697
DJNKCQHILUVDDI-UHFFFAOYSA-N
- OC1(C[N+](c2ccc(Cl)cc2)=C2SCCCN21)c1ccc2OCCOc2c1
MolClass #151698
JOWFNOIOCIDRCZ-UHFFFAOYSA-N
- COc1ccc(cc1)C1(O)C[N+](=C2CCCCN21)c1ccc(Br)cc1
MolClass #151699
XDPYRXJQOQODGX-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)C1(O)C[N+](=C2CCCCCN21)c1cc(OC)ccc1OC
MolClass #151700
IQBAICXSMZMOOM-UHFFFAOYSA-N
- NS(=O)(=O)c1ccc(CCNc2ncnc3n(cc(c4ccccc4)c23)c2ccccc2)cc1
MolClass #151701
ONVBSULXANDICA-UHFFFAOYSA-N
- COc1ccc(cc1)n1cc(c2ccccc2)c2c(NCc3ccc4OCOc4c3)ncnc12
MolClass #151702
NYEAFMCLKVXNHR-UHFFFAOYSA-N
- Cc1cccc(c1)n1cc(c2ccccc2)c2c(NCC3CCCO3)ncnc12
MolClass #151703
XMBVQVRWJNIZJO-UHFFFAOYSA-N
- Cc1cccc(c1)n1cc(c2ccccc2)c2c(NCCc3ccc(cc3)S(N)(=O)=O)ncnc12
MolClass #151704
BKIFEWRUEGIFAQ-UHFFFAOYSA-N
- OCCCNc1ncnc2n(cc(c3ccccc3)c12)c1ccc(Br)cc1
MolClass #151705
CWEWHQHTSFSGOL-UHFFFAOYSA-N
- Cc1ccc(cc1)n1cc(c2ccccc2)c2c(NCc3ccccn3)ncnc12
MolClass #151706
SYXPOCRZYWHSQC-UHFFFAOYSA-N
- FC(F)(F)c1cccc(c1)n1cc(c2ccccc2)c2c(NCC3CCCO3)ncnc12
MolClass #151707
BIUBSRZFWGNIHV-UHFFFAOYSA-N
- C1CCN(C1)c1ncnc2n(cc(c3ccccc3)c12)c1ccccc1
MolClass #151708
WDCQLNYTOSHRHT-UHFFFAOYSA-N
- Fc1ccc(cc1)n1cc(c2ccccc2)c2c(ncnc12)N1CCCC1
MolClass #151709
ITEJGRURSJYFNH-UHFFFAOYSA-N
- COc1ccc(cc1)n1nc2CSCc2c1NC(=O)Cc1ccc(OC)c(OC)c1
MolClass #151710
FBDXOMDAXLKUGD-UHFFFAOYSA-N
- CC(C)(C)n1nc2CSCc2c1NC(=O)CCC1CCCC1
MolClass #151711
OXCWLUXVGJZFOT-UHFFFAOYSA-N
- CC(C)(C)n1nc2CSCc2c1NC(=O)CCC1CCCCC1
MolClass #151712
YZSQZFKZJIXVKY-UHFFFAOYSA-N
- Clc1cccc(c1)n1nc2CS(=O)(=O)Cc2c1NC(=O)CCC1CCCCC1
MolClass #151713
MQTOWTVHPKTCRK-UHFFFAOYSA-N
- CCC(CC)C(=O)Nc1n(nc2CS(=O)(=O)Cc21)c1ccc(Cl)cc1
MolClass #151714
RUKCITNXGINNHH-UHFFFAOYSA-N
- Cc1cccc(n2nc3CS(=O)(=O)Cc3c2NC(=O)c2sccc2)c1C
MolClass #151715
IILPWCJGLSDLSR-UHFFFAOYSA-N
- COC(=O)c1cnn2C(C)=CC(C)=Nc21
MolClass #151716
UDLMCRUPVYARNP-UHFFFAOYSA-N
- CC1CN(CCN1c1ccc(C)cc1)S(=O)(=O)c1ccc2NC=C(C(O)=O)C(=O)c2c1
MolClass #151717
ZPSGHLYJHDKUJJ-UHFFFAOYSA-N
- CCn1c2ccccc2c2cc(ccc12)N1C(=O)C2C3CC(C=C3)C2C1=O
MolClass #151718
PSTLMCONLCKHGQ-UHFFFAOYSA-N
- O=C(Cc1sccc1)N1CCN(CC1)C1=NS(=O)(=O)c2ccccc21
MolClass #151719
MPQNIKGUZRBPRQ-UHFFFAOYSA-N
- O=C(Cc1sccc1)OCCCNC1=NS(=O)(=O)c2ccccc12
MolClass #151720
QXBCQYLKUGMRJF-UHFFFAOYSA-N
- COc1ccc(Nc2nc(nc(n2)N2CCN(CC2)c2ccc(OC)cc2)N2CCCC2)cc1
MolClass #151721
RUFJHWRHANSUKU-UHFFFAOYSA-N
- CC1=CC(=O)Oc2c1ccc1oc(=CC=Cc3ccccc3)c(=O)c12
MolClass #151722
BCEYCGKJXBJBTJ-UHFFFAOYSA-N
- CCN1C=C(C(=O)NCc2cccnc2)C(=O)c2ccc(C)nc12
MolClass #151723
VFJIWXVFSTYWGP-UHFFFAOYSA-N
- Cc1nc(Nc2ccc3OCCOc3c2)c2c3CCCCc3sc2n1
MolClass #151724
FYPMEHDCULDCCK-UHFFFAOYSA-N
- Cc1nc(Nc2cnc3ccccc3c2)c2c3CCCc3sc2n1
MolClass #151725
KFSZRNKCRCIMOY-UHFFFAOYSA-N
- Clc1ccc(CCNC(=O)c2coc3nc4ccccc4nc32)cc1
MolClass #151726
IURXHQQNTBEYDV-UHFFFAOYSA-N
- COC(=O)c1cnn2C3CCCCC=3C(C)=Nc21
MolClass #151727
DIGJECUKBPDWOR-UHFFFAOYSA-N
- Cc1ccc(C)c(CC2C(C)=Nc3n(ncc3C(=O)NCc3ccc4OCOc4c3)C=2C)c1
MolClass #151728
GTDQOSKTSLCIDZ-UHFFFAOYSA-N
- OC(=O)c1cnn2c1N=C(C=C2C(F)(F)F)c1occc1
MolClass #151729
ITHWFZPGLQKBTL-UHFFFAOYSA-N
- Brc1ccc2N(CC3=CC(=O)N4C=CC=CC4=N3)C(=O)CN=C(c3ccccc3)c2c1
MolClass #151730
DFGHDKMDWRYPTF-UHFFFAOYSA-N
- CCN(CC)CCNC1=CC(C)=Nc2n1nc(C)c2c1ccc(Cl)cc1
MolClass #151731
GQZMHEHIUIBAJG-UHFFFAOYSA-N
- CCCCNS(=O)(=O)c1ccc2nc(cc(C(=O)NC3CC3)c2c1)c1cccnc1
MolClass #151732
BYYJGYJCTBMNOB-UHFFFAOYSA-N
- COc1cccc2C3CC(=NN3C(Oc12)c1cccc(F)c1)c1cccnc1
MolClass #151733
MDWXDCLCEPLVHX-UHFFFAOYSA-N
- CCCCCCCCNC(=O)c1sc2N=CN(CC)C(=O)c2c1C
MolClass #151734
MCZKETKTRZUISL-UHFFFAOYSA-N
- CCOC(=O)c1sc2nc(CC(=O)OC)nc(Nc3ccc(OC)cc3OC)c2c1C
MolClass #151735
DBKPYBVVEGECLP-UHFFFAOYSA-N
- OC(=O)C1Nc2nc3ccccc3n2C(C=1)c1ccc(Cl)cc1
MolClass #151736
MGSYSBPRWYJJFD-UHFFFAOYSA-N
- COc1ccc(cc1)C1n2ncnc2NC2CCCC(=O)C1=2
MolClass #151737
UJLJTWNGARYXTI-UHFFFAOYSA-N
- CCOC(=O)c1sc2ncnc(Nc3cccc(NC(C)=O)c3)c2c1C
MolClass #151738
JVHKGSHZAZDPQO-UHFFFAOYSA-N