Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- [O-][N+](O)=O.CCC1C(COC1=O)Cc1cncn1C
MolClass #154039
PRZXEPJJHQYOGF-UHFFFAOYSA-N
- Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12
MolClass #154040
JIVSXRLRGOICGA-UHFFFAOYSA-N
- NNCCc1ccccc1.OS(O)(=O)=O
MolClass #154041
RXBKMJIPNDOHFR-UHFFFAOYSA-N
- Cl.CCCCCCCCCC(=O)NC(CN1CCOCC1)C(O)c1ccccc1
MolClass #154042
HVJHJOYQTSEKPK-UHFFFAOYSA-N
- Cl.Cl.NCCCCN
MolClass #154043
XXWCODXIQWIHQN-UHFFFAOYSA-N
- Cl.CCC(=O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
MolClass #154044
ZFWVWZODBGTOIL-UHFFFAOYSA-N
- Br.Br.NC(=N)SCCc1cccc(CCSC(N)=N)c1
MolClass #154045
WCXGFTJSDASEPR-UHFFFAOYSA-N
- Cc1c2nc(cc3nc(cc4nc(cc5nc(c2)C(C=C)=C5C)c(C=C)c4C)C(C)=C3CCC(O)=O)c1CCC(O)=O
MolClass #154046
ZZDQDWUZYJIYIF-UHFFFAOYSA-N
- Br.Br.NC(=N)SCCc1ccc(CCSC(N)=N)cc1
MolClass #154047
YRRYHMLYGVNPBW-UHFFFAOYSA-N
- [NH4+].[S-]C(=S)N1CCCC1
MolClass #154048
MDDIUTVUBYEEEM-UHFFFAOYSA-N
- [BrH-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C
MolClass #154049
WBJNMYQKOLEQCK-UHFFFAOYSA-N
- OC(=O)C=CC(O)=O.C1Oc2ccc(CN3CCN(CC3)c3ncccn3)cc2O1
MolClass #154050
DKGOFBARSQSLOW-UHFFFAOYSA-N
- NCC1OC(OC2C(O)C(OC2CO)OC2C(O)C(N)CC(N)C2OC2OC(CO)C(O)C(O)C2N)C(N)C(O)C1O.OS(O)(=O)=O
MolClass #154051
LJRDOKAZOAKLDU-UHFFFAOYSA-N
- Cl.CCCNC(C)C(=O)Nc1ccccc1C
MolClass #154052
BJPJNTKRKALCPP-UHFFFAOYSA-N
- Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1
MolClass #154053
HCBIBCJNVBAKAB-UHFFFAOYSA-N
- Cl.CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
MolClass #154054
IDLSITKDRVDKRV-UHFFFAOYSA-N
- Cl.Oc1ccc(cc1)c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
MolClass #154055
BKXVVCILCIUCLG-UHFFFAOYSA-N
- CC1CCCC(C)(C)C=1C=CC(C)=CC=CC(C)=CC(O)=O
MolClass #154056
SHGAZHPCJJPHSC-UHFFFAOYSA-N
- [ClH-].[ClH-].[ClH-].[ClH-].[ClH-].[ClH-].[NH3+][Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]
MolClass #154057
JPOJQDMULZKARQ-UHFFFAOYSA-N
- CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3C=CC(C)(C)Oc3c(c2O)C(=O)C=Cc2ccccc2)c1O
MolClass #154058
DEZFNHCVIZBHBI-UHFFFAOYSA-N
- Cl.CC(CN1CCC(CC1)Cc1ccccc1)C(O)c1ccc(O)cc1
MolClass #154059
MKTZWXWTQQOMSH-UHFFFAOYSA-N
- Cl.COC1(COc2ccccc2O1)C1NCCN=1
MolClass #154060
IMPOOMVZVWKSAP-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(Nc4cc(c(N)c5c(=O)c6ccccc6c(=O)c45)S([O-])(=O)=O)cc3S([O-])(=O)=O)n2)cc1
MolClass #154061
WDPGNDHCHKUGLY-UHFFFAOYSA-K
- Cl.COc1ccc(NC(=O)c2ccc(cc2)c2ccc(cc2C)c2noc(C)n2)cc1N1CCN(C)CC1
MolClass #154062
SRVVUYIJVBLEJI-UHFFFAOYSA-N
- Cl.CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
MolClass #154063
VIDRYROWYFWGSY-UHFFFAOYSA-N
- [Na+].[Na+].[Fe+2].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[O+]
MolClass #154064
XEYBHCRIKKKOSS-UHFFFAOYSA-N
- CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc1ccc(cc1)S(C)(=O)=O
MolClass #154065
MVGSNCBCUWPVDA-UHFFFAOYSA-N
- COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(cccc32)N(C)C)CC1.OC(=O)C=CC(O)=O
MolClass #154066
NMWGXMJVHMDGSA-UHFFFAOYSA-N
- Cl.CN1CCc2cccc(Cl)c2CC1
MolClass #154067
JKQKVNMNAIFCFS-UHFFFAOYSA-N
- [O-][N+]([O-])=O.C[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1
MolClass #154068
BSQIVYOSLFLSGE-UHFFFAOYSA-N
- [ClH-].CCCCCCCCCCCCCCCCCC(=O)OC(CC(O)=O)C[N+](C)(C)C
MolClass #154069
QFSNJVCQHQMMER-UHFFFAOYSA-O
- Br.CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1cccc(C)c1
MolClass #154070
FHYWNBUFNGHNCP-UHFFFAOYSA-N
- Br.CN1CCc2cc(O)c(O)cc2C(C1)c1ccccc1
MolClass #154071
KWTPHNVUAVFKGB-UHFFFAOYSA-N
- Br.Oc1ccc(cc1O)C1CNCc2sccc12
MolClass #154072
QAIGGSDECIJPNW-UHFFFAOYSA-N
- Br.CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c1cccc(Cl)c1
MolClass #154073
QEWVKGGLZQAOKJ-UHFFFAOYSA-N
- Cl.CCCCN1CCC(CC1)COC(=O)c1cc(Cl)c(N)c2OCCOc21
MolClass #154074
YEQGKAOSYSXEPU-UHFFFAOYSA-N
- Br.CN=C1SN(c2ccccc2)C(=N1)c1ccccc1
MolClass #154075
YJYGOWVFDGULLL-UHFFFAOYSA-N
- Cl.CC1CCN(CC1)CCC1CCCN1S(=O)(=O)c1cccc(O)c1
MolClass #154076
XQCJOYZLWFNDIO-UHFFFAOYSA-N
- [BrH-].C[N+]1(C)C2CC(CC1C1OC12)OC(=O)C(CO)c1ccccc1
MolClass #154077
HBDBWCWUKRAJLM-UHFFFAOYSA-N
- CCc1ccccc1OCC(O)CNC1CCc2ccccc2C1.OC(=O)C(O)=O
MolClass #154078
HTEVEFDMFBMFEI-UHFFFAOYSA-N
- Cl.Clc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1Cl
MolClass #154079
NGVLSOWJSUUYDE-UHFFFAOYSA-N
- Cl.CCN(CC)CCNC(=O)c1cc(ccc1OC)S(C)(=O)=O
MolClass #154080
OTFDPNXIVHBTKW-UHFFFAOYSA-N
- Cl.COc1cc2CCN3C(=O)N(C)C(C=C3c2cc1OC)=Nc1c(C)cc(C)cc1C
MolClass #154081
DTCZZBVPTHVXFA-UHFFFAOYSA-N
- CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.OS(O)(=O)=O
MolClass #154082
KFVSLSTULZVNPG-UHFFFAOYSA-N
- Cl.CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F
MolClass #154083
FTNWXGFYRHWUKG-UHFFFAOYSA-N
- CC(CN(C)C)CN1c2ccccc2CCc2ccccc12.OC(=O)C=CC(O)=O
MolClass #154084
YDGHCKHAXOUQOS-UHFFFAOYSA-N
- Oc1ccc(cc1O)C=C(C#N)C(=O)NCc1ccccc1
MolClass #154085
TUCIOBMMDDOEMM-UHFFFAOYSA-N
- CC(=Cc1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
MolClass #154086
FOIVPCKZDPCJJY-UHFFFAOYSA-N
- Cl.C1CC(C2NCCN=2)c2ccccc2C1
MolClass #154087
BJORNXNYWNIWEY-UHFFFAOYSA-N
- CC(NC(=O)C(=Cc1ccc(O)c(O)c1)C#N)c1ccccc1
MolClass #154088
UMGQVUWXNOJOSJ-UHFFFAOYSA-N
- Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1
MolClass #154089
IWSWDOUXSCRCKW-UHFFFAOYSA-N
- Oc1ccc(cc1O)C=C(C#N)C(=O)NCCCNC(=O)C(=Cc1ccc(O)c(O)c1)C#N
MolClass #154090
ZHOKHSGWBNPFQU-UHFFFAOYSA-N
- Oc1ccc(cc1O)C=C(C#N)C(=O)NCCCc1ccccc1
MolClass #154091
GSQOBTOAOGXIFL-UHFFFAOYSA-N
- Oc1ccc(cc1O)C=C(C#N)C(=O)NCCc1ccccc1
MolClass #154092
ZZQHNBGRWRQWFI-UHFFFAOYSA-N
- Cl.CC(C)(C)NCC(O)c1ccccc1Cl
MolClass #154093
RSLNRVYIRDVHLY-UHFFFAOYSA-N
- NC(C(=Cc1ccc(O)cc1)C#N)=C(C#N)C#N
MolClass #154094
DXVJRTIPBNBLLB-UHFFFAOYSA-N
- Cl.CCSC(=N)Nc1ccc(cc1)C(F)(F)F
MolClass #154095
UVJQIYZYQQKIAC-UHFFFAOYSA-N
- Cl.Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(=O)CCl
MolClass #154096
YFCUZWYIPBUQBD-UHFFFAOYSA-N
- NC(=S)C(=Cc1ccc(O)c(O)c1)C#N
MolClass #154097
ZGHQGWOETPXKLY-UHFFFAOYSA-N
- NC(C=C(C#N)C#N)=C(C#N)c1cc(O)c(O)c(O)c1
MolClass #154098
AURCEVGZZLSFSU-UHFFFAOYSA-N
- COC(=O)C1N(C(=O)c2cc(OCc3ccccn3)ccc2C=1c1cc(OC)c(OC)c(OC)c1)c1ccc(N)cc1.OS(O)(=O)=O
MolClass #154099
NVGOUBIJVPSVSL-UHFFFAOYSA-N
- COc1cc(cc(I)c1O)C=C(C#N)C(=O)c1ccc(O)c(O)c1
MolClass #154100
HSRMHXWCTRFVHK-UHFFFAOYSA-N
- Oc1ccc(cc1O)C=C(C#N)C(=O)c1ccc(O)c(O)c1
MolClass #154101
CANOJKGQDCJDOX-UHFFFAOYSA-N
- Cl.COC(=O)C1N(Cc2ccnc(C)c2)C(=O)c2c(OCc3ncccn3)nccc2C=1c1cc(OC)c(OC)c(OC)c1
MolClass #154102
RBJCBXAXUHCWBR-UHFFFAOYSA-N
- CCCCCCCC(=O)OC1C(OC(=O)C(C)=CC)C(C)=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(C)=O)C12)OC(=O)CCC
MolClass #154103
IXFPJGBNCFXKPI-UHFFFAOYSA-N
- [Na+].[Na+].[O-]P(O)(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O
MolClass #154104
ZQKVPFKBNNAXCE-UHFFFAOYSA-L
- NC(Sc1ccccc1N)=C(C#N)C(C#N)=C(N)Sc1ccccc1N
MolClass #154105
DVEXZJFMOKTQEZ-UHFFFAOYSA-N
- Cl.Cl.CC(=N)NCc1cccc(CN)c1
MolClass #154106
WDJHSQZCZGPGAA-UHFFFAOYSA-N
- Cl.Cc1cc(cc(C)c1CC1NCCN=1)C(C)(C)C
MolClass #154107
YGWFCQYETHJKNX-UHFFFAOYSA-N
- [Na+].[O-]S(=N)(=O)Cc1noc2ccccc12
MolClass #154108
QVADSMGRZHVGPL-UHFFFAOYSA-M
- Cl.CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
MolClass #154109
OEQHKNWFXHBJIT-UHFFFAOYSA-N
- Cn1cc(nc1c1ccc(OCC(O)CNCCOc2ccc(O)c(c2)C(N)=O)cc1)C(F)(F)F.CS(O)(=O)=O
MolClass #154110
VFPOVCXWKBYDNF-UHFFFAOYSA-N
- Cl.COc1cccc2OCC3CN(CCCCN4C(=O)Nc5c(sc6ncc(nc65)c5ccccc5)C4=O)CC3c12
MolClass #154111
OFPMGRPQOZABPO-UHFFFAOYSA-N
- Br.CCCN1CCC2C1CCc1ccc(O)cc21
MolClass #154112
UMGQLEXNQCHIFN-UHFFFAOYSA-N
- Cl.CCCN(CCC)CCc1cccc2NC(=O)Cc12
MolClass #154113
XDXHAEQXIBQUEZ-UHFFFAOYSA-N
- Cl.Cl.COc1ccccc1OCC(O)CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C
MolClass #154114
RJNSNFZXAZXOFX-UHFFFAOYSA-N
- Cl.OC(=O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
MolClass #154115
SNGGBKYQZVAQKA-UHFFFAOYSA-N
- OC(CNCCNC(=O)N1CCOCC1)COc1ccc(O)cc1.OC(CNCCNC(=O)N1CCOCC1)COc1ccc(O)cc1.OC(=O)C=CC(O)=O
MolClass #154116
QEDVGROSOZBGOZ-UHFFFAOYSA-N
- Cl.Cc1ccccc1N1CCN(CC1)S(=O)(=O)CC12CCC(CC1NC(=O)C(N)CCS(C)(=O)=O)C2(C)C
MolClass #154117
GIUFQWFJHXXXEQ-UHFFFAOYSA-N
- Cl.CN1CCc2cc(NC(=O)Nc3cccnc3)ccc12
MolClass #154118
DVQOKTNCNCBQHC-UHFFFAOYSA-N
- Cl.CP(O)(=O)CCCN
MolClass #154119
ZZZRGSSRFFRTIE-UHFFFAOYSA-N
- Br.COC1CC=C2CCN3CCC4COC(=O)CC=4C32C1
MolClass #154120
GFIGWAJEIMHJJB-UHFFFAOYSA-N
- Cl.NCCCC(N)(C(F)F)C(O)=O
MolClass #154121
VKDGNNYJFSHYKD-UHFFFAOYSA-N
- Cl.CCCN1CCCC(C1)c1cccc(c1)C#N
MolClass #154122
AZJNIMLZMPQSPE-UHFFFAOYSA-N
- Cl.Cl.OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc32)C(F)(F)F)CC1
MolClass #154123
IOVDQEIIMOZNNA-UHFFFAOYSA-N
- OC(C(O)C(O)=O)C(O)=O.Oc1ccc2CC3C4CCCCC4(CCN3CC=C)c2c1
MolClass #154124
FWMLYVACGDQRFU-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[O-]P([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1O)n1cnc2c(N)nc(SC)nc12
MolClass #154125
DYNGCIHMNWOBSU-UHFFFAOYSA-K
- Cl.OC(=O)C1CN(CCON=C(c2ccccc2)c2ccccc2)CCC=1
MolClass #154126
YZYRTEYMUTWJPL-UHFFFAOYSA-N
- [BrH-].COc1ccc(cc1)c1cc[c+](N)n(CCCC(O)=O)n1
MolClass #154127
WYHGFCGMEULGIH-UHFFFAOYSA-O
- Cl.CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c13
MolClass #154128
SKYZYDSNJIOXRL-UHFFFAOYSA-N
- Cl.CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C
MolClass #154129
GQJUGJHJUZSJLZ-UHFFFAOYSA-N
- CC(C(O)c1ccc(O)cc1)N1CCC(CC1)Cc1ccccc1.CC(C(O)c1ccc(O)cc1)N1CCC(CC1)Cc1ccccc1.OC(C(O)C(O)=O)C(O)=O
MolClass #154130
DMPRDSPPYMZQBT-UHFFFAOYSA-N
- Cl.CC(=N)NCCCCC(N)C(O)=O
MolClass #154131
HJYWSATZDBEAOS-UHFFFAOYSA-N
- CCOC(=O)c1c(N)scc1c1ccc(F)cc1
MolClass #154132
CJMZLCRLBNZJQR-UHFFFAOYSA-N
- OC(CN1CCCN(CC1)c1ncc(cc1Cl)C(F)(F)F)CN1CCN(CC1)c1sc2cc(Cl)ccc2n1
MolClass #154133
HMRQJNICZSIWNW-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(n2cc(C)c(n2)C(F)(F)F)c(NC(C)=O)c1
MolClass #154134
GLHKGJKSJODPQN-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc(nc1)N1CCCN(CC1)C(=S)Nc1ccc(Cl)cc1Cl
MolClass #154135
CKYKMHBLNOPZRX-UHFFFAOYSA-N
- Cc1cc(c(C)cc1Cl)S(=O)(=O)NCCNc1nccc(n1)C(F)(F)F
MolClass #154136
FOUHAVKYYCUOIS-UHFFFAOYSA-N
- FC(F)(F)c1ccnc(n1)n1ccc(n1)c1sccc1
MolClass #154137
FSVLSMYIMJCGBK-UHFFFAOYSA-N
- FC(F)(F)c1ccnc(NCCN2C(=O)CC3(CCCC3)C2=O)n1
MolClass #154138
UOBJIDRFKKIZLY-UHFFFAOYSA-N