Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1.CS(O)(=O)=O
MolClass #153939
VJECBOKJABCYMF-UHFFFAOYSA-N
- Cl.ClCCN1CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
MolClass #153940
ZZTCNNZHOWDRPS-UHFFFAOYSA-N
- Cl.Cl.CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc12
MolClass #153941
JROGBPMEKVAPEH-UHFFFAOYSA-N
- Br.CCSC(N)=N
MolClass #153942
SWXXKWPYNMZFTE-UHFFFAOYSA-N
- [ClH-].CC[N+](C)(C)c1cccc(O)c1
MolClass #153943
PBBLRQXZPQAQRF-UHFFFAOYSA-O
- Cl.CCC1(Cc2ccccc2O1)C1NCCN=1
MolClass #153944
DWOIUCRHVWIHAH-UHFFFAOYSA-N
- Cl.CNCC(O)c1ccc(O)c(O)c1
MolClass #153945
ATADHKWKHYVBTJ-UHFFFAOYSA-N
- Cl.CCN1CCC(CNC(=O)c2c(O)c(CC)cc(Cl)c2OC)C1
MolClass #153946
RDZXYWICCLALQM-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C(CCC=C(C)C)=C1C(CC2(C)C1CC(O)C1C3(C)CCC(O)C(C)C3CCC12C)OC(C)=O
MolClass #153947
HJHVQCXHVMGZNC-UHFFFAOYSA-M
- Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
MolClass #153948
SGZRQMALQBXAIQ-UHFFFAOYSA-N
- [Na+].[O-]C(=O)c1oc2ccc(Cc3cccnc3)cc2c1
MolClass #153949
XBTIPIZROJAKOJ-UHFFFAOYSA-M
- Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
MolClass #153950
FIKFLLIUPUVONI-UHFFFAOYSA-N
- CC(O)=O.FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1
MolClass #153951
RKXNZRPQSOPPRN-UHFFFAOYSA-N
- Br.Oc1ccc(cc1)C1CNCCc2c(Cl)c(O)c(O)cc12
MolClass #153952
DSGOSRLTVBPLCU-UHFFFAOYSA-N
- CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(O)=O
MolClass #153953
WUILNKCFCLNXOK-UHFFFAOYSA-N
- CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.OC(=O)C=CC(O)=O
MolClass #153954
DPYIXBFZUMCMJM-UHFFFAOYSA-N
- CC(Cc1ccc(C=O)cc1)NCC(O)c1ccc(O)c(NCO)c1.CC(Cc1ccc(C=O)cc1)NCC(O)c1ccc(O)c(NCO)c1.OC(=O)C=CC(O)=O
MolClass #153955
KWYQPULTTPNAJE-UHFFFAOYSA-N
- Cl.NC(=N)NC(=O)Cc1c(Cl)cccc1Cl
MolClass #153956
DGFYECXYGUIODH-UHFFFAOYSA-N
- Br.Br.NC(=N)NCCSSCCNC(N)=N
MolClass #153957
ODTQCJHEOJUYMX-UHFFFAOYSA-N
- Br.CN1C2CCC1CC(C2)OC(=O)C(O)c1ccccc1
MolClass #153958
DWSGTFTVBLXELC-UHFFFAOYSA-N
- [BrH-].[BrH-].C[N+](C)(C)CCCCCC[N+](C)(C)C
MolClass #153959
HQVBFVJKLZHLIU-UHFFFAOYSA-N
- Cl.NNc1nncc2ccccc21
MolClass #153960
ZUXNZUWOTSUBMN-UHFFFAOYSA-N
- [Na+].[O-]C(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
MolClass #153961
HHZQLQREDATOBM-UHFFFAOYSA-M
- Nc1c2ccccc2nc2CCCC(O)c12.OC(=O)C=CC(O)=O
MolClass #153962
NEEKVKZFYBQFGT-UHFFFAOYSA-N
- OC1=CC(=O)OC(C=Cc2ccc(O)c(O)c2)=C1
MolClass #153963
SGJNQVTUYXCBKH-UHFFFAOYSA-N
- CC(O)=O.NC(CCCNC(=N)NO)C(O)=O
MolClass #153964
VYMCYRPQICLHKC-UHFFFAOYSA-N
- CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1
MolClass #153965
AKJHMTWEGVYYSE-UHFFFAOYSA-N
- [Na+].[O-]C(=O)CCCC(O)CCCCC
MolClass #153966
YNAGNECWEKMWRM-UHFFFAOYSA-M
- Cl.O=S(=O)(N1CCNCC1)c1cccc2ncccc21
MolClass #153967
VZWPWOMOZPEKNB-UHFFFAOYSA-N
- Cl.Fc1ccc(CN(C2NCCN=2)c2c(Cl)cccc2Cl)cc1
MolClass #153968
IXKVFIDYPJXJSS-UHFFFAOYSA-N
- Cl.Ic1cccc2c1cccc2S(=O)(=O)N1CCCNCC1
MolClass #153969
KDDALCDYHZIZMH-UHFFFAOYSA-N
- CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(O)(=O)=O
MolClass #153970
SOYAGMVKMXZVNZ-UHFFFAOYSA-N
- Cl.C1CN=C(N1)C1COc2ccccc2O1
MolClass #153971
MYUBYOVCLMEAOH-UHFFFAOYSA-N
- Cl.Cl.CC1CN(CCN1)S(=O)(=O)c1cccc2cnccc21
MolClass #153972
YHYNDFTUZMEYNX-UHFFFAOYSA-N
- CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C43O)O2
MolClass #153973
AZSNMRSAGSSBNP-UHFFFAOYSA-N
- NC(=N)NCc1cccc(I)c1.NC(=N)NCc1cccc(I)c1.OS(O)(=O)=O
MolClass #153974
XNACDNPGABUBFR-UHFFFAOYSA-N
- Cl.CCn1ccnc1CC1COc2ccccc2O1
MolClass #153975
ANDJPJNFVJXEKX-UHFFFAOYSA-N
- NC(CO)(CO)CO.OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
MolClass #153976
BWHLPLXXIDYSNW-UHFFFAOYSA-N
- CN1CCC(CC1)=C1c2ccccc2CC(=O)c2sccc21.OC(=O)C=CC(O)=O
MolClass #153977
YNQQEYBLVYAWNX-UHFFFAOYSA-N
- Cl.CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O
MolClass #153978
WQVZLXWQESQGIF-UHFFFAOYSA-N
- [ClH-].Cc1cccc(C)c1NC(=O)C[N+](C)(C)C
MolClass #153979
LAWVBOWTOJRZGF-UHFFFAOYSA-O
- Cl.CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12
MolClass #153980
KXEBLAPZMOQCKO-UHFFFAOYSA-N
- Cl.CN1C(CCCC1CC(=O)c1ccccc1)CC(O)c1ccccc1
MolClass #153981
MKMYPTLXLWOUSO-UHFFFAOYSA-N
- CC(N)CN1CCc2ccc(Br)cc12.CC(N)CN1CCc2ccc(Br)cc12.OC(=O)C=CC(O)=O
MolClass #153982
OVMCXOXPVJBUSU-UHFFFAOYSA-N
- Cl.Cl.CC(C)CC(N)CSSCC(N)CC(C)C
MolClass #153983
ZKLYONZOWYVALX-UHFFFAOYSA-N
- Cl.C1Cc2ccccc2C2(C1)CCN(CC2)Cc1ccccc1
MolClass #153984
ZKKYQWOBXVJKIR-UHFFFAOYSA-N
- CC(O)=C(C#N)C(=O)Nc1cc(Br)ccc1Br
MolClass #153985
UVSVTDVJQAJIFG-UHFFFAOYSA-N
- Cl.FC(F)(F)c1cc(COC2CCCNC2c2ccccc2)cc(c1)C(F)(F)F
MolClass #153986
DYEUTIUITGHIEO-UHFFFAOYSA-N
- I.CC(C)C(N)COc1c(C)cccc1C
MolClass #153987
AQLAXCGHPBMFIJ-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C(C)c1ccc2cc(OC)ccc2c1
MolClass #153988
CDBRNDSHEYLDJV-UHFFFAOYSA-M
- Cl.COc1nc(C)nc(Cl)c1NC1NCCN=1
MolClass #153989
ZZPAWQYZQVUVHX-UHFFFAOYSA-N
- CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.OS(O)(=O)=O
MolClass #153990
MKFFGUZYVNDHIH-UHFFFAOYSA-N
- Cl.CC(N)COc1c(C)cccc1C
MolClass #153991
NFEIBWMZVIVJLQ-UHFFFAOYSA-N
- Cl.COC(=O)C(C)(N)Cc1ccc(O)cc1
MolClass #153992
OOVDEPZODSXAMU-UHFFFAOYSA-N
- [Li+].[O-]P(=O)(OCO)OC(COCCCCCCCCCCCCCCCC)COCC(F)(F)F
MolClass #153993
MSNFEQOPGDWXDX-UHFFFAOYSA-M
- CN(C1CCCCC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1.OC(C(O)C(O)=O)C(O)=O
MolClass #153994
DMBKHRMAGYYBJM-UHFFFAOYSA-N
- [NH4+].[NH4+].[O-]P(O)(=O)OCC1OC(CC1OP([O-])(O)=O)n1cnc2c(NC)ncnc12
MolClass #153995
GAQWEBYIOMWWHZ-UHFFFAOYSA-N
- [Na+].[O-]C(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
MolClass #153996
OGPIIGMUPMPMNT-UHFFFAOYSA-M
- Cl.CC(C)c1cc(OC(C)=O)c(C)cc1OCCN(C)C
MolClass #153997
IPWGSXZCDPTDEH-UHFFFAOYSA-N
- COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(O)=O)C(O)=O
MolClass #153998
YGULWPYYGQCFMP-UHFFFAOYSA-N
- Cl.Cc1cccc(n1)C#Cc1ccccc1
MolClass #153999
PKDHDJBNEKXCBI-UHFFFAOYSA-N
- Cc1ccccc1C=CC1NCCN=1.OC(=O)C(O)=O
MolClass #154000
QDUUQIGHAAEJDO-UHFFFAOYSA-N
- Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2c(=O)c3c(O)ccc(O)c3c(=O)c12
MolClass #154001
ZAHQPTJLOCWVPG-UHFFFAOYSA-N
- Cl.C[Se]CC(N)C(O)=O
MolClass #154002
JMPVTFHGWJDSDV-UHFFFAOYSA-N
- Cl.CN1CCC2(CCN3CCc4c(oc5ccccc54)C3C2)N(C)C1=O
MolClass #154003
ALYCEQJIRFYVGE-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[O-]C(=O)c1ccc(cc1)N=Nc1nc(C)c(O)c(C=O)c1COP([O-])([O-])=O
MolClass #154004
VCUDBCPCDKEAKO-UHFFFAOYSA-K
- Cl.Cl.CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
MolClass #154005
QOAXXMSJHQHSFV-UHFFFAOYSA-N
- Cl.CN(C)CCN(Cc1sccc1)c1ccccn1
MolClass #154006
BONORRGKLJBGRV-UHFFFAOYSA-N
- Cl.CNCCCC12CCC(c3ccccc31)c1ccccc12
MolClass #154007
NZDMFGKECODQRY-UHFFFAOYSA-N
- [ClH-].CC1OC(CC1O)C[N+](C)(C)C
MolClass #154008
JHKMQELGDNUSNC-UHFFFAOYSA-N
- CS(O)(=O)=O.S=C=Nc1cccc(c1)C1(CCCCC1)N1CCCCC1
MolClass #154009
ZASHKPXYYPYQRI-UHFFFAOYSA-N
- Cl.[NH-]c1on[n+](c1)N1CCOCC1
MolClass #154010
NCGICGYLBXGBGN-UHFFFAOYSA-N
- Cl.Cl.COc1ccccc1N1CCN(CC1)CCN(C(=O)c1ccc(F)cc1)c1ccccn1
MolClass #154011
TZOICBMBENXHNK-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C=CC(O)c1ccc(Cl)cc1
MolClass #154012
FOMSNJCIQOFNOT-UHFFFAOYSA-M
- [Na+].[O-]C(=O)CC1CCCc2ccccc2C1O
MolClass #154013
ZCIFURZBRHITAI-UHFFFAOYSA-M
- [Na+].[O-]C(=O)C1=CN(CC)c2nc(C)ccc2C1=O
MolClass #154014
ROKRAUFZFDQWLE-UHFFFAOYSA-M
- [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)Nc3cc(cc(c3)C(=O)Nc3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)C(=O)Nc3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)cc(c2)C(=O)Nc2ccc(cc2S([O-])(=O)=O)S([O-])(=O)=O)c(c1)S([O-])(=O)=O
MolClass #154015
KCBZSNWCUJBMHF-UHFFFAOYSA-F
- CN1CCCC1c1cccnc1.OC(C(O)C(O)=O)C(O)=O.OC(C(O)C(O)=O)C(O)=O
MolClass #154016
RFEJUZJILGIRHQ-UHFFFAOYSA-N
- Cl.C1CN=C(Cc2ccc3ccccc3c2)N1
MolClass #154017
UJPYMIOQGFLTEG-UHFFFAOYSA-N
- CCCCN1CCC(CC1)N1C(=O)Nc2ccccc12.OC(=O)C(O)=O
MolClass #154018
GMDFJIJNFIKGNV-UHFFFAOYSA-N
- [IH-].C[N+](C)(C)CCC(=O)c1cccc2ccccc21
MolClass #154019
KHGPCIMGJHTUMR-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(c(NC(=O)c3cccc(NC(=O)Nc4cccc(c4)C(=O)Nc4ccc(c5cc(cc(c45)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c3)ccc2S([O-])(=O)=O)c(c1)S([O-])(=O)=O
MolClass #154020
FMQURVHYTBGYSQ-UHFFFAOYSA-H
- CN1CCCC1c1cccnc1.Cc1ccc(cc1)C(=O)OC(C(OC(=O)c1ccc(C)cc1)C(O)=O)C(O)=O
MolClass #154021
GEGPCGHEPLKDLY-UHFFFAOYSA-N
- Cl.Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(CCc1ccc(cc1)N=C=S)C2=O)c1ccccc1
MolClass #154022
MHDTWYNWOBNGFA-UHFFFAOYSA-N
- Cl.Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(CCC35O)=NN=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45)CC=C
MolClass #154023
VIAIHLLKDJKEKM-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C(N)=O
MolClass #154024
RQVZIJIQDCGIKI-UHFFFAOYSA-M
- Cl.CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
MolClass #154025
SWIJYDAEGSIQPZ-UHFFFAOYSA-N
- Cl.CN(C)CCOC(c1ccccc1)c1ccccc1C
MolClass #154026
UQZKYYIKWZOKKD-UHFFFAOYSA-N
- CCC1CCC2OC3(CCC(C)C(CC(C)O)O3)C(C)C(OC(=O)C=CC(C)C(O)C(C)C(=O)C(C)C(O)C(C)C(=O)C(C)(O)C(O)C(C)CC=CC=C1)C2C
MolClass #154027
MNULEGDCPYONBU-UHFFFAOYSA-N
- [Na+].[O-]C(=O)C(C)(C)Cc1n(Cc2ccc(Cl)cc2)c2ccc(cc2c1SC(C)(C)C)C(C)C
MolClass #154028
CBNCIYNCWVGEKJ-UHFFFAOYSA-M
- OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O.O=C1CCCN1CC#CCN1CCCC1.O=C1CCCN1CC#CCN1CCCC1
MolClass #154029
WLYYOFJEBGHKEC-UHFFFAOYSA-N
- Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1
MolClass #154030
CDRPUGZCRXZLFL-UHFFFAOYSA-N
- [BrH-].[BrH-].CC(=O)OC1CC2CCC3C(CCC4(C)C3CC(C4OC(C)=O)[N+]3(C)CCCCC3)C2(C)CC1[N+]1(C)CCCCC1
MolClass #154031
HFOPQFVUUKPPRY-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[Na+].[O-][N+](=O)c1cc2c(cc(cc2S([O-])(=O)=O)N=Nc2nc(C)c(O)c(C=O)c2COP([O-])([O-])=O)c(c1)S([O-])(=O)=O
MolClass #154032
XHWIRFKQZFSILU-UHFFFAOYSA-J
- [O-]C(=O)C(O)C(O)C(O)=O.[O-]C(=O)C(O)C(O)C(O)=O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
MolClass #154033
HSMKTIKKPMTUQH-UHFFFAOYSA-L
- CC(C=C)=CC1(C)SC(=O)C(C)=C1O
MolClass #154034
SYQNUQSGEWNWKV-UHFFFAOYSA-N
- [ClH-].CCCCCCCCCCCCCCCC(=O)OC(CC(O)=O)C[N+](C)(C)C
MolClass #154035
BTOSDKDIEPPADV-UHFFFAOYSA-O
- Cl.CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
MolClass #154036
XWIHRGFIPXWGEF-UHFFFAOYSA-N
- CN1C(C)(C)CCCC1(C)C.OC(C(O)C(O)=O)C(O)=O
MolClass #154037
AAFNEINEQRQMTF-UHFFFAOYSA-N
- [Na+].[Na+].[O-]P([O-])(=O)C1OC1C
MolClass #154038
QZIQJIKUVJMTDG-UHFFFAOYSA-L