Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- O=C1NC(=Nc2sc3CCCCc3c12)c1cccnc1
MolClass #151539
WFBRNDJQTKHBPG-UHFFFAOYSA-N
- CC1(C)CC(=O)c2cc(n(c2C1)c1ccc(cc1)C(O)=O)c1ccccc1
MolClass #151540
QKLIFXRBMIIYJI-UHFFFAOYSA-N
- O=C1NC(Cc2ccccc2)=Nc2c1oc1ccccc12
MolClass #151541
JMQVNCVXXWGYTA-UHFFFAOYSA-N
- COc1ccc(cc1Br)C=c1oc2ccc3C(C)=CC(=O)Oc3c2c1=O
MolClass #151542
HZTQOMHGYOWTSW-UHFFFAOYSA-N
- OC(=O)Cn1c2ccccc2c2=Nn3cc(nc3N=c12)c1ccccc1
MolClass #151543
KNCWFMGFLHBKPE-UHFFFAOYSA-N
- COc1nc(OC)nc(n1)n1cnc(NC(=O)Nc2ccc(Cl)cc2)n1
MolClass #151544
YPCJLRUBHKVNLD-UHFFFAOYSA-N
- CCOc1cc(ccc1OCc1ccccc1)C=CC1C=C(NC(=O)N=1)C(F)(F)F
MolClass #151545
YZYZAGWYPOJNOF-UHFFFAOYSA-N
- Oc1ccccc1c1cc(nn1Cc1ccc(Cl)cc1)c1ccccc1
MolClass #151546
LFAMDCGXSXIDSA-UHFFFAOYSA-N
- Cc1nonc1NC(=O)CCN1CCCCC1
MolClass #151547
KVQISPBGGUEKAE-UHFFFAOYSA-N
- CC(=O)Oc1ccc2C(c3ccccc3)C3C(=O)NC(C)=NC=3Oc2c1
MolClass #151548
IFYDAYLTHXMDFG-UHFFFAOYSA-N
- COc1ccc(Cn2nc(cc2c2ccccc2O)c2ccccc2)cc1
MolClass #151549
BBFKLPMLOMKXOX-UHFFFAOYSA-N
- CCOc1cc(ccc1OC)C1N2CCc3ccccc3C2CN1S(=O)(=O)c1ccccc1
MolClass #151550
IDYYJYLHGWKDAH-UHFFFAOYSA-N
- Clc1ccc(NC(=O)OCC2CCCN3CCCCC23)cc1
MolClass #151551
GRDMMPXVOYPCJQ-UHFFFAOYSA-N
- COc1nonc1NC(=O)CCCCCn1c(=O)c2ccccc2c1=O
MolClass #151552
YIOUWJYZSWYJEI-UHFFFAOYSA-N
- Cc1ccc(cc1)N(Cc1nnc2CCCCCn21)C(=O)Nc1ccccc1
MolClass #151553
FQGPGOSZPWUMMZ-UHFFFAOYSA-N
- COCc1cc(C)nc2sc3C(=O)N(Cc4ccccc4)C(Nc3c12)c1ccc(NC(C)=O)cc1
MolClass #151554
VMLJNBPJOCPZBF-UHFFFAOYSA-N
- FC(F)(F)c1nnc2n1N=C(NC1CC1)c1ccccc12
MolClass #151555
UCMHXOGULVRUPI-UHFFFAOYSA-N
- O=C1NN=C(c2cccc3ccccc32)c2cn(nc12)c1ccccc1
MolClass #151556
HBJBKURPISSTLN-UHFFFAOYSA-N
- CC(C)n1c2ccccc2c2nnc(SCc3ccc4nonc4c3)nc12
MolClass #151557
QZUAHPHJAARMBE-UHFFFAOYSA-N
- FC(F)(F)C1=CC(=Nc2cc(nn21)C(=O)OCC1CCCN2CCCCC12)c1occc1
MolClass #151558
QHHDQUUKSRBBNM-UHFFFAOYSA-N
- CN1C(=O)c2ccccc2N=C1SCc1ccon1
MolClass #151559
UCGFHNCRFLFSDK-UHFFFAOYSA-N
- CCOc1ccc(cc1)n1c(C)cc(C=c2c(=O)n(CCOC)c(C)c2C(=O)OC)c1C
MolClass #151560
STTCGIDDATWTAE-UHFFFAOYSA-N
- CCC(C)(NC(=O)c1cnn2C(=CC(=Nc21)c1occc1)C(F)(F)F)C#C
MolClass #151561
FWXVAFIAAHCIDT-UHFFFAOYSA-N
- Cc1nc(SCCOc2ccc(F)cc2)c2ccccc2n1
MolClass #151562
IBFQURMLTBGWAI-UHFFFAOYSA-N
- Nc1ncnc2n(cnc12)C1OC(CO)C(O)C(O)C1O
MolClass #151563
PAECLWKKOWTEJJ-UHFFFAOYSA-N
- CN1C(=O)N(C)c2nncc(NC(C)(C)C)c2C1=O
MolClass #151564
DWWKMTPMVMWYKR-UHFFFAOYSA-N
- [O-][N+](=O)c1c(N)nn2C3CC(C)(C)CC(=O)C=3C=Nc21
MolClass #151565
IBCGZZCVODLBBJ-UHFFFAOYSA-N
- CCOC(=O)c1cnc2ccc3n(C)c(C)c(C)c3c2c1O
MolClass #151566
UTHZUFYALDQMJA-UHFFFAOYSA-N
- Nc1c(sc2nc(ccc12)c1ccncc1)C(O)=O
MolClass #151567
HPIBJEAEGWUFGM-UHFFFAOYSA-N
- CC(=O)c1nnn(c1C)c1nc(nc(n1)N1CCCC1)N1CCCC1
MolClass #151568
BWROJIKPIZZZEG-UHFFFAOYSA-N
- COCc1cc(C)nc2sc3C(=O)N(Cc4occc4)N=Nc3c12
MolClass #151569
AVHHNVCZCZRLPX-UHFFFAOYSA-N
- CC(C)(C)Nc1nc(nc(n1)n1ccnc1)n1ccnc1
MolClass #151570
DWCNGTIWLCBMOX-UHFFFAOYSA-N
- Nc1n(nnc1C#N)c1nc(nc(n1)N1CCCC1)N1CCCC1
MolClass #151571
FNWYZESGIGFOFY-UHFFFAOYSA-N
- [O-][N+](=O)c1oc(cc1)c1sc2nc(C)cc(COC)c2c1n1cccc1
MolClass #151572
HPVNJFXSIFHRHR-UHFFFAOYSA-N
- CCN1C(=O)N(CC)c2cc(ccc12)S(=O)(=O)N1CCOCC1
MolClass #151573
GHGQTEWGRXQOHV-UHFFFAOYSA-N
- O=C(CSc1nc2ccccc2nc1SCC(=O)NCC1CCCO1)NCC1CCCO1
MolClass #151574
MBXBWQZBXRIZPD-UHFFFAOYSA-N
- O=C1C=CC=C2C3CC(CN(C3)c3nc(NCC4CCCO4)nc(n3)N3CCCC3)CN12
MolClass #151575
DTMVUOWUEBKXAB-UHFFFAOYSA-N
- O=c1c2ccccc2c2ncnc3c(cc(N4CCOCC4)c1c32)N1CCOCC1
MolClass #151576
BCIGPFPVPQLUQG-UHFFFAOYSA-N
- COc1ccc(NC(=O)c2cc3N=C(C=C(n3n2)C(F)(F)F)c2ccc3OCOc3c2)cc1OC
MolClass #151577
NCWFAASVWYYNKJ-UHFFFAOYSA-N
- COc1cccc(c1)N1C=C(C(=O)NCCC(=O)Nc2sc3ccccc3n2)c2ccccc2C1=O
MolClass #151578
MJEHBLSPHDRMKN-UHFFFAOYSA-N
- O=C(CCCNC(=O)CN1C=Nc2sc3CCCCc3c2C1=O)NCC1CCCO1
MolClass #151579
RPTXLONYMASGMK-UHFFFAOYSA-N
- CCCCN(C)C(=O)CCCNC(=O)CN1C=Nc2sc(C)c(C)c2C1=O
MolClass #151580
OUABXVBBSAWJEB-UHFFFAOYSA-N
- Fc1ccc(NC(=O)c2cnc(N3CCN(CC3)c3ncccn3)c3ccccc23)cc1
MolClass #151581
WGNKKRDNKAPAGH-UHFFFAOYSA-N
- Cc1sc2N=CN(CC(O)=O)C(=O)c2c1S(=O)(=O)N1CCN(CC1)c1ncccn1
MolClass #151582
VWHDSJARYDWKBH-UHFFFAOYSA-N
- CCOc1ccc(cc1OCC)C(=O)Nc1n(nc2CS(=O)Cc21)C(C)(C)C
MolClass #151583
RWBKSWABHQPFKU-UHFFFAOYSA-N
- OC(=O)CCCNc1cc(N2CCCC2)c2noc3c4ccccc4c(=O)c1c32
MolClass #151584
MPPNAHIEESWLAK-UHFFFAOYSA-N
- Cc1cc(nc2ccc(NC(=O)C3CC3)cc12)N1CCN(CC1)c1ncccn1
MolClass #151585
OOOGELCGKSYAST-UHFFFAOYSA-N
- CC(C)NC(=O)CN1C=Nc2sc(C)c(c2C1=O)S(=O)(=O)N1CCOCC1
MolClass #151586
SOTPTECPKXAOAZ-UHFFFAOYSA-N
- Fc1ccc(cc1)n1ncc2C(=O)NC(SCc3ccc(Br)cc3)=Nc12
MolClass #151587
IMFNTHGJJCJFHC-UHFFFAOYSA-N
- CN(C)CCNC(=O)C1(O)N(C(=O)Nc2ccccc21)c1c(F)cccc1F
MolClass #151588
VCISCRBBLLQUPO-UHFFFAOYSA-N
- COc1ccc(NC(=O)CSC2=NC3CCSC=3C(=O)N2c2ccc(F)cc2)c(OC)c1
MolClass #151589
NSXQFTLXVOYECC-UHFFFAOYSA-N
- Oc1ccc(cc1)c1nc2C=NC=Cn2c1Nc1ccc2OCOc2c1
MolClass #151590
MGUBUJMMINLWPW-UHFFFAOYSA-N
- C1CCC(CC1)Nc1n2C=CN=Cc2nc1c1sccc1
MolClass #151591
GJDNPAVCSITKIW-UHFFFAOYSA-N
- C1CCC(CC1)Nc1n2C=CN=Cc2nc1c1cscc1
MolClass #151592
LGFWGESPQNMPFN-UHFFFAOYSA-N
- C1CCC(C1)Nc1n2C=CN=Cc2nc1c1cscc1
MolClass #151593
IITZVSPLKJQTGA-UHFFFAOYSA-N
- Cc1oc(cc1)c1nc2C=NC=Cn2c1NC1CCCCC1
MolClass #151594
XDLZUMSMUPFCQX-UHFFFAOYSA-N
- C1CCC(C1)Nc1n2C=CN=Cc2nc1c1sccc1
MolClass #151595
PCNAYFSSSHBFJM-UHFFFAOYSA-N
- COc1cc2N(CC(=O)NCCC3CCCCC=3)C(=O)N(CCC(=O)NCC3CCCO3)C(=O)c2cc1OC
MolClass #151596
CHXLGRZMJCSQQV-UHFFFAOYSA-N
- CC(C)NC(=O)C1=CC=CN2C(=O)c3c(C)c(C)sc3N=C21
MolClass #151597
SYROSYNZNCPECE-UHFFFAOYSA-N
- CCOC(=O)N1CCc2c(C1)sc1N=C(C)NC(=O)c21
MolClass #151598
BEYBGSURKVEVID-UHFFFAOYSA-N
- CCOC(=O)N1CCc2c(C1)sc(NC(=O)Nc1ccccc1)c2C(=O)OC
MolClass #151599
QMJGWJZAAGKAKZ-UHFFFAOYSA-N
- COc1ccc(cc1)c1cc(nc2NC(=O)NC(=O)c21)c1cccc2OCOc21
MolClass #151600
XRZIPOYDPBSFFN-UHFFFAOYSA-N
- Cc1cc(nc2ccc(NC(=O)CCC(=O)NCC3CCCO3)cc12)N1CCOCC1
MolClass #151601
JVWYWIRNNNEMEQ-UHFFFAOYSA-N
- CN1C=C(C(=O)N2CCC(CC2)C(N)=O)c2c3ccccc3n(C)c2C1=O
MolClass #151602
XEVYJOLOACXQGF-UHFFFAOYSA-N
- Fc1ccc(cc1)C(=O)CN1C(=O)N(C(=O)c2sccc12)c1ccc(CC(=O)NCc2occc2)cc1
MolClass #151603
POEUEUOHLKNIPU-UHFFFAOYSA-N
- O=C(Cc1ccc(cc1)N1C(=O)N(CC2=CC(=O)N3C=CC=CC3=N2)c2ccsc2C1=O)NCc1occc1
MolClass #151604
WUHCMMHOMNXUQL-UHFFFAOYSA-N
- O=C(CN1C(=O)N(C(=O)c2sccc12)c1ccc(CC(=O)NCc2occc2)cc1)NCC1CCCO1
MolClass #151605
QMPPTDOJYWOHPU-UHFFFAOYSA-N
- CCCCNC(=O)c1sc2N=C3N(C=CC=C3C)C(=O)c2c1
MolClass #151606
JYTFTLCQHQKDIX-UHFFFAOYSA-N
- CN(C)c1ccc2nc3C(=O)N(C4CCCCC4)C(=O)Nc3nc2c1
MolClass #151607
XLQIFNPWIUPCBQ-UHFFFAOYSA-N
- O=C(CCN1C(=O)N(CC(=O)NCc2occc2)c2ccccc2C1=O)NC1CCCC1
MolClass #151608
WORZAKROLBLWPW-UHFFFAOYSA-N
- Clc1sc(cc1)C(=O)CN1C(=O)N(CC2CCCO2)C(=O)c2ccccc12
MolClass #151609
NYAZXJVHYAKWIZ-UHFFFAOYSA-N
- Clc1ccc2C(=O)N(CCCC(=O)NCCCN3CCCC3=O)C(=O)Nc2c1
MolClass #151610
FCKYTLIKERSPNZ-UHFFFAOYSA-N
- COc1cc2NC(=O)N(C3CCCC3)C(=O)c2cc1OC
MolClass #151611
POZRHZSGLCRPTD-UHFFFAOYSA-N
- COc1cc2NC(=O)N(CC3CCCO3)C(=O)c2cc1OC
MolClass #151612
JFVALTCBEXDZPN-UHFFFAOYSA-N
- CC(C)c1ccc(cc1)c1nc(nc2nn3C(C)=C(CCC(O)=O)C(C)=Nc3c21)N1CCOCC1
MolClass #151613
IZKQGSPVQFZHJN-UHFFFAOYSA-N
- COc1ccc(NC2=Nc3ccccc3n3cnnc32)cc1
MolClass #151614
KDSIKKSNDPOVSX-UHFFFAOYSA-N
- Cc1ccc2cc3cc(sc3nc2c1)C(=O)NCc1ccc2OCOc2c1
MolClass #151615
PLXRUPZSCOZYNF-UHFFFAOYSA-N
- COc1ccc2nc3sc(cc3cc2c1)C(=O)N1CCC(CC1)N1CCCCC1
MolClass #151616
BGHJDDLKYJFYGA-UHFFFAOYSA-N
- Cn1c2ccccc2c2C(=CN(C3CCCCC3)C(=O)c12)C(=O)N1CCC(CC1)N1CCCCC1
MolClass #151617
NHLAIKHYMTUEAJ-UHFFFAOYSA-N
- CN1C(=O)N(C)c2ccc(cc2C1=O)S(=O)(=O)N1CCCCC1
MolClass #151618
PKVHTZFFTVVVNN-UHFFFAOYSA-N
- O=C(N1CCC2(CC1)OCCO2)C1=CC=CN2C(=O)c3c4CCCCc4sc3N=C21
MolClass #151619
QJNUNXKXRYVXJK-UHFFFAOYSA-N
- COCCCNC(=O)C1=CC=CN2C(=O)c3c4CCCCc4sc3N=C21
MolClass #151620
TUUFOYMPIIFIKU-UHFFFAOYSA-N
- O=C(NCc1cccnc1)C1C=CC2=Nc3sc4CCCCc4c3C(=O)N2C=1
MolClass #151621
YEAGHOMPCGPIMQ-UHFFFAOYSA-N
- O=C(N1CCC2(CC1)OCCO2)C1C=CC2=Nc3sc4CCCCc4c3C(=O)N2C=1
MolClass #151622
IWHGLBFDYSFQSI-UHFFFAOYSA-N
- Cc1sc2N=C3N(C=CC=C3C(=O)NCCC3CCCCC=3)C(=O)c2c1C
MolClass #151623
PHOLNEXOCSBYJR-UHFFFAOYSA-N
- COCCNC(=O)c1oc2nc3ccc(OC)cc3cc2c1
MolClass #151624
PWAPORNIGWAHLI-UHFFFAOYSA-N
- CCC1=Nc2n(ncc2C(=O)N1c1ccc2OCCOc2c1)c1ccc(Cl)cc1
MolClass #151625
SUMPQDKNNCLXKZ-UHFFFAOYSA-N
- OC1=CC(=Nc2n1ncc2C(=O)NCc1occc1)C1CCNCC1
MolClass #151626
ANHQUFVRERZTLV-UHFFFAOYSA-N
- COc1cc2N=C(SCC3=CC(=O)N4C=CC=CC4=N3)n3nc(C)nc3c2cc1OC
MolClass #151627
RSRWUTOIDAFVGO-UHFFFAOYSA-N
- COc1ccc(cc1)N1N=C(C(=O)N(C)c2ccc(OC)cc2OC)c2c3ccccc3n(C)c2C1=O
MolClass #151628
AXNCEYPCTZIDSO-UHFFFAOYSA-N
- O=C(CN1C(=O)N(Cc2occc2)C(=O)c2ccc(cc12)C(=O)NC1CCCC1)NCc1occc1
MolClass #151629
IETQQMUPNCMCGW-UHFFFAOYSA-N
- O=C1N(c2ccccc2)C(=Nc2ccccc12)N1CCCC1
MolClass #151630
UWQRDRRBZAANQA-UHFFFAOYSA-N
- Cc1ccc(c(C)c1)C(=O)C1NC(=O)c2ccccc2C=1O
MolClass #151631
UTYGCXCWJWMNPY-UHFFFAOYSA-N
- COc1ccc2cc3c(N)nn(C(=O)CSc4ccncc4)c3nc2c1
MolClass #151632
WJIZKZPPVRUQDI-UHFFFAOYSA-N
- CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc2N(C)C(=O)N(C)C(=O)c2c1
MolClass #151633
DDVUKNRKLXJBAA-UHFFFAOYSA-N
- COC(=O)CSc1nc(C)nc2N(C)C(=O)N(C)C(=O)c12
MolClass #151634
LLVLGRCIYDKIHA-UHFFFAOYSA-N
- CN1C(=O)N(C)c2nc(nc(SCc3cccnc3)c2C1=O)c1ccc(F)cc1
MolClass #151635
VMTOGRYJUKQVGW-UHFFFAOYSA-N
- CSc1nc(nc2N(C)C(=O)N(C)C(=O)c12)c1occc1
MolClass #151636
QUBQBBXAULRVCY-UHFFFAOYSA-N
- CN1C(=O)N(C)c2nc(nc(SCC(=O)c3ccccc3)c2C1=O)c1occc1
MolClass #151637
KGQQVGPWWUREQA-UHFFFAOYSA-N
- CN1C(=O)N(C)c2nc(nc(SCC(=O)NCC3CCCO3)c2C1=O)c1sccc1
MolClass #151638
ZVGWDCQEANUGTP-UHFFFAOYSA-N