Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- COc1nc(N)nc(SC)n1
MolClass #154739
JVXNIDYFWMDGTE-UHFFFAOYSA-N
- NC(=NO)c1cnccc1C(F)(F)F
MolClass #154740
TWNDDLQXEIPJNK-UHFFFAOYSA-N
- OC(=O)C1c2ccccc2Oc2ccccc12
MolClass #154741
VSBFNCXKYIEYIS-UHFFFAOYSA-N
- CCC(=O)Nc1cc(F)ccc1C
MolClass #154742
IODAARBXZJXGLP-UHFFFAOYSA-N
- CCOC(=O)c1cnn(c1N)c1ccc(F)cc1
MolClass #154743
RPPPCKSHIYWAPW-UHFFFAOYSA-N
- Oc1ncnc2ccc(Br)cc12
MolClass #154744
OVEISJPVPHWEHR-UHFFFAOYSA-N
- COC(=O)COc1ccc(cc1)C(C)=O
MolClass #154745
ISVMGSYGCXYTNL-UHFFFAOYSA-N
- OC(=O)c1cc(ccc1F)C(F)(F)F
MolClass #154746
LIFKXWNFWIUMJT-UHFFFAOYSA-N
- COc1ccc(cc1)C(C)=NNC1NCCCN=1
MolClass #154747
ROWXTMJGLPVQPL-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(NC(C)=O)c(c1)C(=O)OC
MolClass #154748
HAKPLTBAUCAFMV-UHFFFAOYSA-N
- [O-][N+](=O)c1ccccc1C(=O)c1ccc(C)cc1
MolClass #154749
KAZUHIBFCUTDRV-UHFFFAOYSA-N
- Cc1ccc(OCC(=O)NN)c2CCCc12
MolClass #154750
KOLREGDEXGGGGJ-UHFFFAOYSA-N
- Cc1cc2CCCN3C(=O)C=C(O)c(c1)c32
MolClass #154751
QBNAZLAEFIZDGK-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(C)c(C)cc1NS(=O)(=O)c1ccc(OC)cc1OC
MolClass #154752
VLEIBRHKYBGTAG-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(C(O)=O)c(Sc2ccccc2C(O)=O)c(c1)[N+]([O-])=O
MolClass #154753
AMGHZKUFHFQZSD-UHFFFAOYSA-N
- CC(=O)OCCCCn1c(=O)c2ccccc2c1=O
MolClass #154754
DRHCLCUEKCNWRZ-UHFFFAOYSA-N
- CCOC(=O)CNc1ccc(Cl)c(Cl)c1
MolClass #154755
SQYQNTBOBNJCAD-UHFFFAOYSA-N
- Br.s1cc(nc1c1cccnc1)c1ccccc1
MolClass #154756
YMZJEOUPMZBMJA-UHFFFAOYSA-N
- CCOC(=O)CC1CSc2nnc(n2N=1)c1cc(Cl)cc(Cl)c1
MolClass #154757
LEHADPXDCMZLNN-UHFFFAOYSA-N
- CN(C)C=Nc1sc2CCc3ccccc3c2n1
MolClass #154758
QSTYIDFMCLHHCL-UHFFFAOYSA-N
- O=C1CCCc2n(Cc3ccccc3)c3ccccc3c12
MolClass #154759
KOEAQSVFZXPGBU-UHFFFAOYSA-N
- CC1CC(=O)N(N=1)c1cccc(c1)S(N)(=O)=O
MolClass #154760
ASVVGQURNHNITH-UHFFFAOYSA-N
- CCOC(=O)C1CCN(CC1)C(=S)Nc1ccccc1C(F)(F)F
MolClass #154761
FTRZWQZPNBQXDR-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1Sc1nnc(n1C)C(F)(F)F)C(F)(F)F
MolClass #154762
LBMYTUADEMAGQV-UHFFFAOYSA-N
- CCCCCCNC(=O)NCCCCCC
MolClass #154763
QSTQPLFBYDUDHN-UHFFFAOYSA-N
- CN1C(=O)CN=C(c2ccccc2)c2ccccc12
MolClass #154764
PLZWYQYDWCXHTF-UHFFFAOYSA-N
- COc1ccccc1C1CCN(CC1)C(=O)c1ccc(F)cc1
MolClass #154765
XRZFCOSESZEDKZ-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1)C(=O)Nc1sc(SCC(=O)Nc2ccc3OCOc3c2)nn1
MolClass #154766
JUKNKNHUEGPNAB-UHFFFAOYSA-N
- Fc1ccc(cc1)C(=O)NNC(=O)CSCc1cccc2ccccc12
MolClass #154767
JKRMNOQQJJVKJM-UHFFFAOYSA-N
- Cl.OC(=O)CCCNCc1cccc2ccccc12
MolClass #154768
HDZWGBYDJPISAJ-UHFFFAOYSA-N
- Clc1ccccc1NC(=S)NNC(=O)CSCc1cccc2ccccc12
MolClass #154769
WWSQSFQSJIQZHV-UHFFFAOYSA-N
- Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc4OCOc34)n2c2ccccc2)c2CCCc12
MolClass #154770
LZRGQLMDFZUCFX-UHFFFAOYSA-N
- Cc1ccc(OCc2nnc(SCC(=O)c3ccc(F)cc3)n2c2ccccc2)c2CCCc12
MolClass #154771
WMQMTOXNANGCSX-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc2oc(cc2c1)C(=O)c1ccc(cc1)c1ccccc1
MolClass #154772
ZRIPCPMWOPDKCW-UHFFFAOYSA-N
- [O-][N+](=O)c1cccc(c1)C(=O)c1oc2c(Br)cc(Br)cc2c1
MolClass #154773
SHVGCSHMHFQDPW-UHFFFAOYSA-N
- Cc1cc(Br)c(OCc2nnc(S)n2CC=C)c2CCCc12
MolClass #154774
DZWBLASOPXXFIW-UHFFFAOYSA-N
- C1CN(C1)C=C(c1ccccc1)c1ccccc1
MolClass #154775
JBNLMQVUCWEKIW-UHFFFAOYSA-N
- O=C1N(CCC#N)c2ccccc2C21OCCO2
MolClass #154776
YCHGSBLEZBFNAF-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1NCCNC(=O)c1c(C)cc(C)cc1C)C(F)(F)F
MolClass #154777
VZSVQFRJVKPHIZ-UHFFFAOYSA-N
- [O-][N+](=O)c1cc(ccc1NCCNC(=O)c1sccc1)C(F)(F)F
MolClass #154778
MJVUEFYJNVJWNW-UHFFFAOYSA-N
- Cc1ccc(C)n1c1ccc(cc1)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1
MolClass #154779
IKRFPFWZYKWZAA-UHFFFAOYSA-N
- CC(C)(C)c1ccc(Oc2ncccc2NC(=O)c2ccccc2C(F)(F)F)cc1
MolClass #154780
UHWTZGJQBFAROU-UHFFFAOYSA-N
- CCC(=O)Nc1cc(OC)cc(OC)c1
MolClass #154781
GYYNBZQAAHYZFW-UHFFFAOYSA-N
- CCCCCc1ccc(cc1)S(=O)(=O)Nc1cccnc1Oc1ccc(Cl)cc1
MolClass #154782
LEPUUGOZADWALZ-UHFFFAOYSA-N
- CCOC(=O)c1ccc2nc(cc(O)c2c1)c1ccccc1
MolClass #154783
MGUKTDNBGKTMHQ-UHFFFAOYSA-N
- COc1ccc(cc1)C(=O)CN1CCN(CC1)c1cc(C)nc2ccccc21
MolClass #154784
HGKIBQCJDDCQAV-UHFFFAOYSA-N
- CCOC(=O)COc1nc(cc(c1C#N)C(F)(F)F)c1sccc1
MolClass #154785
WQZPBBRRHCPGPQ-UHFFFAOYSA-N
- CCOC(=O)C(=CNc1ccc2OCOc2c1)C#N
MolClass #154786
IYPIKAMTZQDLFB-UHFFFAOYSA-N
- Cc1ccc2cc(NC(=O)c3occc3)ccc2n1
MolClass #154787
YBWPROTUXMIDLG-UHFFFAOYSA-N
- COC(=O)c1cccnc1Sc1ccc(C)cc1
MolClass #154788
BCCMSJUFOJKWLJ-UHFFFAOYSA-N
- CCOC(=O)COc1ccc2C(=O)CC(C)(C)Oc2c1
MolClass #154789
ZJIDRLNCCWGBFS-UHFFFAOYSA-N
- OC(=O)CCOc1ccc(Cl)cc1
MolClass #154790
OWHJDUCBLVMRBJ-UHFFFAOYSA-N
- CCCCCCCC1=C(O)c2ccccc2NC1=O
MolClass #154791
NPJSBHRVMHKFAJ-UHFFFAOYSA-N
- OC1c2ccccc2C(=O)C=1c1ccc(Br)cc1
MolClass #154792
ZGLGWHRKAGYYQN-UHFFFAOYSA-N
- COc1ccccc1N1CCN(CC1)C(=O)C(C)Nc1ccccn1
MolClass #154793
YBCNPJGKLQRKSW-UHFFFAOYSA-N
- CC1(C)C2CCC(C)(C2)C1=NOC(=O)c1cccc(c1)C(F)(F)F
MolClass #154794
GVRAGWKCKYOGKM-UHFFFAOYSA-N
- Clc1ccc(CN2CCC(CC2)NC(=O)c2ccccc2)cc1Cl
MolClass #154795
JOHZAPLUFVACFG-UHFFFAOYSA-N
- COc1ccccc1CC(=O)NC1CCN(CC1)Cc1ccccc1
MolClass #154796
FSSMCNONYPJAGO-UHFFFAOYSA-N
- Clc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1
MolClass #154797
CJZZSVCCBZWMCS-UHFFFAOYSA-N
- CC(C)(C)NS(=O)(=O)NC(C)(C)C
MolClass #154798
OABUVOKKVZYJPA-UHFFFAOYSA-N
- CNS(=O)(=O)c1cc(Br)ccc1S(=O)c1ccccc1C(O)=O
MolClass #154799
RKQQOWLIGPREBW-UHFFFAOYSA-N
- Cc1ccc(Oc2ccc(C)cc2)cc1
MolClass #154800
YWYHGNUFMPSTTR-UHFFFAOYSA-N
- Cl.NC(=N)NC(=N)Nc1cc(Cl)cc(Cl)c1
MolClass #154801
MGZOKKDDBDONAF-UHFFFAOYSA-N
- Fc1cccc(Cl)c1Cn1nnc(n1)N1CCCCC1
MolClass #154802
NTIKKEOWCGHYFV-UHFFFAOYSA-N
- Cl.CCOC(=N)c1ccc(F)c(Cl)c1
MolClass #154803
LZDWDGBQGCBDKD-UHFFFAOYSA-N
- Clc1cccc(NC(=S)NNC(=O)C2CC2)c1
MolClass #154804
NBGJQLYCARZIDN-UHFFFAOYSA-N
- Cl.NC(=N)NC(=N)Nc1ccccc1C(F)(F)F
MolClass #154805
CNXUCNYLZJNVOT-UHFFFAOYSA-N
- OC(=O)CCNC(=S)Nc1cccc(c1)C(F)(F)F
MolClass #154806
YIKKJTTWUSBHDA-UHFFFAOYSA-N
- Cl.NC(=N)NC(=N)Nc1ccc2OCCOc2c1
MolClass #154807
VFUFWUDTJRKEHK-UHFFFAOYSA-N
- Cl.Cc1onc(NC(=N)NC(N)=N)c1
MolClass #154808
DENSCZFZQMBGPQ-UHFFFAOYSA-N
- NC(=N)NC(=N)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
MolClass #154809
ZVDJMZRPCBCFRP-UHFFFAOYSA-N
- COc1ccccc1NC(=S)NCCC(O)=O
MolClass #154810
OJBUYDMNSYMKLP-UHFFFAOYSA-N
- CCCC1=CC(=O)Oc2cc(OCC(=O)OCC)ccc12
MolClass #154811
FWFQQPFZOGRNDH-UHFFFAOYSA-N
- COc1ccccc1NC(=S)NCCc1ccc(OC)c(OC)c1
MolClass #154812
GJUZWIXEONOYKJ-UHFFFAOYSA-N
- Cc1ccc(Cl)cc1NC(=S)NCCO
MolClass #154813
AIYMHENWNBORNM-UHFFFAOYSA-N
- Cc1ccc(NC(=S)NCCO)c(C)c1
MolClass #154814
PRXUWVKXOYGADQ-UHFFFAOYSA-N
- [ClH-].Cc1ccc(CSC(N)=[NH2+])cc1
MolClass #154815
QKZUOCOEWOGCOR-UHFFFAOYSA-O
- COc1ccc(CCNC(=S)NCCc2ccc(OC)c(OC)c2)cc1OC
MolClass #154816
MBJXWDYDOGMUJI-UHFFFAOYSA-N
- O=C(NC(=S)Nc1ccccn1)c1ccccc1
MolClass #154817
PNBLAGJAUXZQTL-UHFFFAOYSA-N
- NC(=S)Nc1cc(Cl)ccc1Cl
MolClass #154818
UQCOANNCPUOZNW-UHFFFAOYSA-N
- CCOC=C1SC(=S)N(CCc2ccccc2)C1=O
MolClass #154819
NOPWLPLYQGXTLE-UHFFFAOYSA-N
- Clc1cccc(NC2SCCN=2)c1Cl
MolClass #154820
JFPXDLZAOQHYPK-UHFFFAOYSA-N
- O=c1n(CNc2ccc(cc2)N2CCOCC2)c(=O)c2ccccc12
MolClass #154821
NMFDNVJXDZBLQR-UHFFFAOYSA-N
- NNC(=S)Nc1ccc2OCCOc2c1
MolClass #154822
ZJONWBIJODOQIU-UHFFFAOYSA-N
- Clc1ccc(cc1)N1C(SCC1=O)c1cccnc1
MolClass #154823
BMJBELLWVIGIMS-UHFFFAOYSA-N
- Cc1ccc(NC(=S)NNC(C)(C)C)cc1
MolClass #154824
NZYMPIGYJXJCMV-UHFFFAOYSA-N
- CCCCCCCCCCCCSc1sc(N)nn1
MolClass #154825
NJCOPQYTKLRCAR-UHFFFAOYSA-N
- O=C1CSC(N1c1ccc(cc1)C1CCCCC1)c1cccnc1
MolClass #154826
IURNCOWZAUZFQF-UHFFFAOYSA-N
- CCOC(=O)C(=Cc1ccc(Br)cc1)C#N
MolClass #154827
MJGTUYOCBQBORS-UHFFFAOYSA-N
- Fc1ccc(cc1Cl)N1C(=O)CSCC1=O
MolClass #154828
KQZQDJJVYLFCCP-UHFFFAOYSA-N
- CC(C)(CC(O)=O)CC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
MolClass #154829
WNVMQFIRNJVNDT-UHFFFAOYSA-N
- [O-][N+](=O)C=Cc1cscc1
MolClass #154830
BKLSHYMRBHFIAN-UHFFFAOYSA-N
- [ClH-].NC(=[NH2+])SCc1c(F)cccc1Cl
MolClass #154831
GMLNHNQJIQDMBA-UHFFFAOYSA-O
- OC(=O)CCS(=O)(=O)C=Cc1ccccc1
MolClass #154832
IZGAQCWABIDBNP-UHFFFAOYSA-N
- CCc1cccc(C)c1NC(=O)CC(C)(C)CC(O)=O
MolClass #154833
UNLJLBSFIYVTID-UHFFFAOYSA-N
- Fc1cccc(Cl)c1C1NC(=O)c2ccccc2N1
MolClass #154834
DUZLGCVFNSELGL-UHFFFAOYSA-N
- Cc1oc(cc1)C=C1CCc2ccccc2C1=O
MolClass #154835
HRKPUHUKOZJCBJ-UHFFFAOYSA-N
- CCOC(=O)C1C(C(C(=O)OCC)C(O)(NC1(O)C(F)(F)F)C(F)(F)F)c1cccnc1
MolClass #154836
NZHDQEHUXBPSTB-UHFFFAOYSA-N
- Clc1ccc(cc1Cl)N1CCCC1=O
MolClass #154837
BKAANBKJVSFFBZ-UHFFFAOYSA-N
- CCOC(=O)CNc1ccc(F)cc1
MolClass #154838
GRCDHRQVZPLOIP-UHFFFAOYSA-N