Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- CNC(=O)c1c(N)sc2CCCCCc21
MolClass #153539
XQCOFFXMUSTGGT-UHFFFAOYSA-N
- CC12CN3CN(C1)CC(C)(C3)C2NC(=S)Nc1ccccc1
MolClass #153540
CDFQOPPSXCJBQB-UHFFFAOYSA-N
- CSc1nc(N)c2c3CCCc3sc2n1
MolClass #153541
WDDBZCKBRCTSOZ-UHFFFAOYSA-N
- Brc1ccccc1C(=O)NN1CCOCC1
MolClass #153542
TZBIIFYAUWGZNU-UHFFFAOYSA-N
- Cc1cc(NCCN2CCOCC2)nc2cc(Cl)ccc12
MolClass #153543
IXFRVCNFPUJWKC-UHFFFAOYSA-N
- CCOC(=O)CCN1C(Sc2ccc(OC)cc12)=CC=C1SC(=S)N(C)C1=O
MolClass #153544
PMEWDMHZBNQXLR-UHFFFAOYSA-N
- Cn1c(C)nc2cc(ccc12)N=Cc1ccc(O)cc1
MolClass #153545
MTRNDPZUEBIPQA-UHFFFAOYSA-N
- CCOc1cc(Br)c(Br)c(C=C2SC(=S)N(CC=C)C2=O)c1O
MolClass #153546
SIITVDPJPGAVCX-UHFFFAOYSA-N
- Clc1cccc(C=C2NC(=S)NC2=O)c1Cl
MolClass #153547
CJTIZIQHLKDVIS-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(N)cc(Oc2cccc(C)c2)c1
MolClass #153548
NSXLIPDZVDBJCG-UHFFFAOYSA-N
- Brc1ccc(cc1)C(=O)C12CN3CN(CN(C3)C1)C2
MolClass #153549
RZNGQZQEZQFNMQ-UHFFFAOYSA-N
- CCOc1ccc(c2ccccc12)S(=O)(=O)NCCCN1CCOCC1
MolClass #153550
VCNFALDAFCYLKN-UHFFFAOYSA-N
- Cc1ccsc1C=NNC(=O)C(O)(c1ccccc1)c1ccccc1
MolClass #153551
CFGKCBPIVPKVJO-UHFFFAOYSA-N
- OC(=O)C1C2CC(C=C2)C1C(=O)NCc1sccc1
MolClass #153552
QFQGWRWEAGNSDM-UHFFFAOYSA-N
- CC(=O)C1C(c2ccccc2)C(C(C)=O)=C(O)CC1(C)O
MolClass #153553
YDDHSNFHTLNLJU-UHFFFAOYSA-N
- Oc1ccc(C=Nc2ccc(O)c(c2)c2sc3ccccc3n2)cc1O
MolClass #153554
YMVYHBINIVQRBJ-UHFFFAOYSA-N
- Cc1nn(c(O)c1C=C1C(=O)OC(C)(C)OC1=O)c1ccc(Br)cc1
MolClass #153555
NLENJKFYOGQRIW-UHFFFAOYSA-N
- OC(=O)C(Cc1ccccc1)P(O)(=O)CN1CCCC1=O
MolClass #153556
XHUZUZQHNKAOQP-UHFFFAOYSA-N
- CN1C(=O)C(=C(O)c2ccccc12)C(=O)NCc1ccc(Cl)cc1
MolClass #153557
QLXIULHKBCVBNP-UHFFFAOYSA-N
- OCC12OC(C=C1)C1C2C(=O)N(C1=O)c1ccc(F)cc1
MolClass #153558
PTRCHJYTVZWXFU-UHFFFAOYSA-N
- COCCNCCOc1cccc(OC)c1
MolClass #153559
ZBSSHUHGYHZDQJ-UHFFFAOYSA-N
- CCOc1ccc(cc1)N1C(=O)NC(=O)C(=Cc2ccc(cc2)N(C)C)C1=O
MolClass #153560
POKHSPWXFTXFRM-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(OC)cc1
MolClass #153561
TYLDJLDICLOPBH-UHFFFAOYSA-N
- CCOC(=O)C1C(N2C(=O)C(SC2=NC=1C)=Cc1sccc1)c1ccc2OCOc2c1
MolClass #153562
ITPYWPMKEIYXPS-UHFFFAOYSA-N
- Clc1ccc(NC2=Nc3nonc3n3cnnc32)cc1
MolClass #153563
PHBXGADURDMFOC-UHFFFAOYSA-N
- CCN(CC)c1ccc(C=C2SC(=S)N(C)C2=O)c(O)c1
MolClass #153564
VDSIKCVOFQEJEC-UHFFFAOYSA-N
- CN(C)c1c(Cl)c(Cl)c(Cl)c2c(=O)c3ccccc3c(=O)c12
MolClass #153565
AZBSRVHTZIPWSB-UHFFFAOYSA-N
- COc1ccc(C(=O)N2CCOCC2)c(OC)c1
MolClass #153566
XQZNKJRFTGYVDR-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(cc1C(F)(F)F)N1C=Nc2ccccc2C1=O
MolClass #153567
UELDGMNFOJHPDW-UHFFFAOYSA-N
- Clc1cccc(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1
MolClass #153568
PYNYNJAMXRKPGH-UHFFFAOYSA-N
- Oc1c(Br)cc(Br)cc1C=NNc1ccccn1
MolClass #153569
YKUIVMWLVDCBDY-UHFFFAOYSA-N
- O=C(NCc1cccnc1)c1cccc2ccccc21
MolClass #153570
HVAQPJLWCUCWDV-UHFFFAOYSA-N
- Cn1c(=O)c(=NNc2ccccn2)c2cc(C)ccc12
MolClass #153571
LEKWAGKYLMOLAX-UHFFFAOYSA-N
- CCOC(=O)C1C(N2C(=O)C(SC2=NC=1C)=Cc1sccc1)c1ccc(OC)c(OC)c1
MolClass #153572
RQQGGPAHTWASFP-UHFFFAOYSA-N
- OC(=O)CNS(=O)(=O)c1ccc2ccccc2c1
MolClass #153573
MTFDMQASMMCFHB-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1)C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccc(Cl)cc1)C(=O)OC
MolClass #153574
OAIKPLMYFBDBTD-UHFFFAOYSA-N
- Cn1c(=O)c(=NN=Cc2ccccc2OCC(O)=O)c2ccccc12
MolClass #153575
HCQJOCQEWHUIBU-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(nc1)N1CCCC(CO)C1
MolClass #153576
JUHTWNDQTIGHFJ-UHFFFAOYSA-N
- COc1ccc(OC)c(c1)c1oc(=O)c(c1)=Cc1sccc1
MolClass #153577
VZMWKPLBJMVUOR-UHFFFAOYSA-N
- CN1N(C(=O)C(NC=C2C(=O)N(Cc3occc3)C(=O)c3ccccc23)=C1C)c1ccccc1
MolClass #153578
SPUYWBRASNCZCJ-UHFFFAOYSA-N
- CCN(CC)c1ccc(cc1)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O
MolClass #153579
DQOUEARQFXLKAG-UHFFFAOYSA-N
- CCOc1ccccc1NCn1c(=O)c2ccccc2c1=O
MolClass #153580
IBOYCURGOXJIJL-UHFFFAOYSA-N
- N(N=Cc1ccccn1)c1sc2ccccc2n1
MolClass #153581
RJWORGFBUGFUNZ-UHFFFAOYSA-N
- CCOC(=O)C1C(c2sc(C)c(Br)c2)C2C(=O)CCCC=2OC=1N
MolClass #153582
SQELANIHQTYYDQ-UHFFFAOYSA-N
- COc1ccc(NC(=O)CC2C(=O)Nc3ccccc3C=2O)cc1
MolClass #153583
PWXBFIKCATUTKC-UHFFFAOYSA-N
- CCC(C1OC(C(C)CC1C)C(C)C(O)C(C)C(=O)C(CC)C1OC2(OC3(CCC(C)(O3)C3CCC(O)(CC)C(C)O3)C(O)C=C2)C(C)CC1C)C(O)=O
MolClass #153584
VHKXXVVRRDYCIK-UHFFFAOYSA-N
- [O-][N+]([O-])=O.C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
MolClass #153585
NEDVJZNVOSNSHF-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)n1cnc2c(N)nc(SC)nc12
MolClass #153586
UEEFBRHXFDJPTA-UHFFFAOYSA-J
- Cl.CCNC(=O)C1OC(C(O)C1O)n1cnc2c(N)nc(NCCc3ccc(CCC(O)=O)cc3)nc12
MolClass #153587
QPHVMNOEKKJYJO-UHFFFAOYSA-N
- Cl.Cl.CC(N)C1CCC(CC1)C(=O)Nc1ccncc1
MolClass #153588
IDDDVXIUIXWAGJ-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)n1cnc2c(N)nc(Cl)nc12
MolClass #153589
JGKMWMQAWOVZHJ-UHFFFAOYSA-J
- CN1C(=O)N(C)c2nc(C=Cc3cccc(Cl)c3)n(C)c2C1=O
MolClass #153590
WBWFIUAVMCNYPG-UHFFFAOYSA-N
- CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.OP(O)(O)=O
MolClass #153591
CGDDQFMPGMYYQP-UHFFFAOYSA-N
- [Na+].[O-]C1NC(C(=O)N=1)(c1ccccc1)c1ccccc1
MolClass #153592
FJPYVLNWWICYDW-UHFFFAOYSA-M
- [O-]S([O-])(=O)=O.[NH3+]C(=N)N1CCc2ccccc2C1.[NH3+]C(=N)N1CCc2ccccc2C1
MolClass #153593
CAYGYVYWRIHZCQ-UHFFFAOYSA-N
- [NH4+].[NH4+].[NH4+].[O-]P(=O)(OCC1OC(C(O)C1O)n1cnc2c(N)ncnc12)OP([O-])(=O)OP([O-])(=O)OP(O)(=O)OCC1OC(C(O)C1O)n1cnc2c(N)ncnc12
MolClass #153594
KOAVUYZAVMEAFA-UHFFFAOYSA-N
- Cl.CCCCCCC(C(C)O)n1cnc2c(N)ncnc12
MolClass #153595
VVDXNJRUNJMYOZ-UHFFFAOYSA-N
- Cl.CC(C)NC(C)Cc1ccc(I)cc1
MolClass #153596
AFLDFEASYWNJGX-UHFFFAOYSA-N
- Cl.CCN(CC)CC(=O)Nc1c(C)cccc1C
MolClass #153597
IYBQHJMYDGVZRY-UHFFFAOYSA-N
- CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc21.OC(=O)CCC(O)=O
MolClass #153598
YQZBAXDVDZTKEQ-UHFFFAOYSA-N
- [Li+].[Li+].[O-]P([O-])(=O)OP(O)(=O)CP(O)(=O)OCC1OC(C(O)C1O)n1cnc2c(N)ncnc12
MolClass #153599
HCFGXDSDFWEJAW-UHFFFAOYSA-L
- CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O)C(=O)CC1(C)C)C=CC=C(C)C=CC1=C(C)C(O)C(=O)CC1(C)C
MolClass #153600
RQWOHGAQECLWCJ-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OCc1c(N=Nc2ccc(cc2S([O-])(=O)=O)S([O-])(=O)=O)nc(C)c(O)c1C=O
MolClass #153601
KURWUCJJNVPCHT-UHFFFAOYSA-J
- COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1.OS(O)(=O)=O
MolClass #153602
RONWGALEIBILOG-UHFFFAOYSA-N
- Cl.CCc1cccc(c1)N(C)C(=N)Nc1cccc2ccccc12
MolClass #153603
CKAKVKWRMCAYJD-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(ccc(NC(=O)c3ccc(C)c(NC(=O)c4cccc(NC(=O)Nc5cccc(c5)C(=O)Nc5cc(ccc5C)C(=O)Nc5ccc(c6cc(cc(c56)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c4)c3)c2c(c1)S([O-])(=O)=O)S([O-])(=O)=O
MolClass #153604
VAPNKLKDKUDFHK-UHFFFAOYSA-H
- Cl.CCCCNc1ccc(cc1)C(=O)OCCN(C)C
MolClass #153605
PPWHTZKZQNXVAE-UHFFFAOYSA-N
- CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.OS(O)(=O)=O
MolClass #153606
BNPSSFBOAGDEEL-UHFFFAOYSA-N
- Cl.CC(C)NCC(O)COc1ccccc1CC=C
MolClass #153607
RRCPAXJDDNWJBI-UHFFFAOYSA-N
- NCCCCNC(N)=N.OS(O)(=O)=O
MolClass #153608
PTAYFGHRDOMJGC-UHFFFAOYSA-N
- Cl.CC(C)C1C2CCC(C2)C1N
MolClass #153609
KSTGYMXUFHCTSM-UHFFFAOYSA-N
- Cl.Clc1cccc(Cl)c1N=C1NCCN1
MolClass #153610
ZNIFSRGNXRYGHF-UHFFFAOYSA-N
- Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1
MolClass #153611
OTQYGBJVDRBCHC-UHFFFAOYSA-N
- Cl.CCN(CCCl)Cc1ccccc1Br
MolClass #153612
NDDRNRRNYOULND-UHFFFAOYSA-N
- [K+].[O-]S(=O)(=O)Oc1ccc(cc1OC)C(O)CO
MolClass #153613
XFZJWBFZLNLKNR-UHFFFAOYSA-M
- Cl.NCC(O)c1cc(O)c(O)cc1F
MolClass #153614
QGDCLYPALFHCCD-UHFFFAOYSA-N
- Cl.COc1cccc(OC)c1OCCNCC1CSc2ccccc2O1
MolClass #153615
OWRADFDDJVNMGL-UHFFFAOYSA-N
- CCN=NCC.COc1cc(ccc1O)C(O)CO.COc1cc(ccc1O)C(O)CO
MolClass #153616
BTTKWBSMYSZBOY-UHFFFAOYSA-N
- Cl.COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
MolClass #153617
KAHMEWANVDFFCQ-UHFFFAOYSA-N
- Cl.CC(COc1ccccc1)N(CCCl)Cc1ccccc1
MolClass #153618
VBCPVIWPDJVHAN-UHFFFAOYSA-N
- [O-]S(=O)(=O)c1ccc(C)cc1.CC[N+](C)(C)Cc1ccccc1Br
MolClass #153619
KVWNWTZZBKCOPM-UHFFFAOYSA-M
- Cl.C1CN=C(N1)c1ccc2ccccc2n1
MolClass #153620
DDFHQXAQWZWRSQ-UHFFFAOYSA-N
- Cl.Cl.CCN1CCc2oc(N)nc2CC1
MolClass #153621
HBLPYIOKPJVFQW-UHFFFAOYSA-N
- CN1CCN(CC1)C1=Nc2cc(ccc2n2cccc21)C(F)(F)F.OC(=O)C=CC(O)=O
MolClass #153622
ZBPAHEUAJMCLRD-UHFFFAOYSA-N
- CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O
MolClass #153623
DBAKFASWICGISY-UHFFFAOYSA-N
- Cl.CC(C)(C)NCC(O)COc1cccc2NC(=O)Nc21
MolClass #153624
YQVFCYCTITZLSX-UHFFFAOYSA-N
- CN(C)CCC(c1ccccc1)c1ccccn1.OC(=O)C=CC(O)=O
MolClass #153625
SSOXZAQUVINQSA-UHFFFAOYSA-N
- Cl.C1CN=C(COc2ccccc2C2CC2)N1
MolClass #153626
XFRXWLWUUDJHPB-UHFFFAOYSA-N
- Cl.CN(C)CCOC(c1ccccc1)c1ccccc1
MolClass #153627
PCHPORCSPXIHLZ-UHFFFAOYSA-N
- Cl.CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
MolClass #153628
BQKADKWNRWCIJL-UHFFFAOYSA-N
- CC(C)NCC(O)c1ccc(O)c(O)c1.OC(C(O)C(O)=O)C(O)=O
MolClass #153629
LBOPECYONBDFEM-UHFFFAOYSA-N
- CNCC(O)c1ccc(O)c(O)c1.OC(C(O)C(O)=O)C(O)=O
MolClass #153630
YLXIPWWIOISBDD-UHFFFAOYSA-N
- CC(O)=O.NC(=N)NN=Cc1c(Cl)cccc1Cl
MolClass #153631
MCSPBPXATWBACD-UHFFFAOYSA-N
- Cl.CC(C)NCC(O)c1ccc(O)c(O)c1
MolClass #153632
IROWCYIEJAOFOW-UHFFFAOYSA-N
- Cl.Clc1cc(I)cc(Cl)c1N=C1NCCN1
MolClass #153633
ULCGXOSKNHMYAX-UHFFFAOYSA-N
- Cl.CC(C)NC(C)C(O)COc1ccc(C)c2CCCc21
MolClass #153634
KBXMBGWSOLBOQM-UHFFFAOYSA-N
- Cl.COc1ccc(OC)c(c1)C(O)C(C)N
MolClass #153635
YGRFXPCHZBRUKP-UHFFFAOYSA-N
- Cl.COc1cc(ccc1O)C(O)CN
MolClass #153636
VKFPRGQZWKTEON-UHFFFAOYSA-N
- NCC(O)c1ccc(O)c(O)c1.OC(C(O)C(O)=O)C(O)=O
MolClass #153637
WNPNNLQNNJQYFA-UHFFFAOYSA-N
- Cl.CNCCC(Oc1ccccc1OC)c1ccccc1
MolClass #153638
LCEURBZEQJZUPV-UHFFFAOYSA-N