Molecule directory
Explore structures, source datasets and saved model predictions for molecules registered in MolClass.
Search by molecule name, identifier or structure →- Cl.CCCN1CCOC2C1COc1ccc(O)cc21
MolClass #153739
DCFXOTRONMKUJB-UHFFFAOYSA-N
- Cl.Cl.CCCN1CCCC2Cc3nc(N)ncc3CC21
MolClass #153740
WDEMLQIGYYLRRX-UHFFFAOYSA-N
- CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.OC(C(O)C(O)=O)C(O)=O
MolClass #153741
QULBVRZTKPQGCR-UHFFFAOYSA-N
- Br.Oc1cc2C(CNCCc2c(Cl)c1O)c1ccccc1
MolClass #153742
RMIJGBMRNYUZRG-UHFFFAOYSA-N
- COc1cc2CCN(C)CC(c3ccccc3)c2cc1OC.OC(=O)C=CC(O)=O
MolClass #153743
TYNKKGLBKXZIHX-UHFFFAOYSA-N
- Br.Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O
MolClass #153744
JWQRAXTWDYUBFI-UHFFFAOYSA-N
- Cl.Cl.NNCc1cccc(O)c1
MolClass #153745
ONOJPUDFIOEGCX-UHFFFAOYSA-N
- Br.CCCN(CCC)C1CCc2ccc(O)cc2C1
MolClass #153746
ODNDMTWHRYECKX-UHFFFAOYSA-N
- Cl.CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc12
MolClass #153747
QICQDZXGZOVTEF-UHFFFAOYSA-N
- Cl.OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1cccc(c1)C(F)(F)F
MolClass #153748
VYGQXRZAHIZHQV-UHFFFAOYSA-N
- Cl.CN1CCN(CCC=C2c3ccccc3Sc3ccc(cc32)S(=O)(=O)N(C)C)CC1
MolClass #153749
ALDJVABCVUVJGI-UHFFFAOYSA-N
- CC(C)Oc1cccnc1N(C)C1CCN(CC1)Cc1ccccc1.OC(=O)C=CC(O)=O
MolClass #153750
KPYPLDPMBWPEBO-UHFFFAOYSA-N
- CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.OC(=O)C=CC(O)=O
MolClass #153751
FSIQDESGRQTFNN-UHFFFAOYSA-N
- NC(=N)NCCCCNC(N)=N.OS(O)(=O)=O
MolClass #153752
RWTGFMPOODRXIM-UHFFFAOYSA-N
- Cl.NC1(CCCCC1)C(O)=O
MolClass #153753
GTKXSYHXQSKWNP-UHFFFAOYSA-N
- Cl.Cl.C(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)Cc1ccccc1
MolClass #153754
NQWRSILGEXNJIT-UHFFFAOYSA-N
- CC12NC(Cc3ccccc31)c1ccccc12.OC(=O)C=CC(O)=O
MolClass #153755
QLTXKCWMEZIHBJ-UHFFFAOYSA-N
- CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O
MolClass #153756
AKJDEXBCRLOVTH-UHFFFAOYSA-N
- Cl.NC(=O)c1ccc(OCC(O)CN2CCC(=CC2)c2ccc(F)cc2)cc1
MolClass #153757
MQOXWHKUQOFFJW-UHFFFAOYSA-N
- CN1CCC23CCCCC2C1Cc1ccc(O)cc13.OC(C(O)C(O)=O)C(O)=O
MolClass #153758
RWTWIZDKEIWLKQ-UHFFFAOYSA-N
- Br.Cc1onc(O)c1CC(N)C(O)=O
MolClass #153759
KUAHVIUZGLGASU-UHFFFAOYSA-N
- Cl.NC(CCC(O)=O)C(O)=O
MolClass #153760
RPAJSBKBKSSMLJ-UHFFFAOYSA-N
- Cl.CC1Cc2cc3OCOc3cc2C(=NN=1)c1ccc(N)cc1
MolClass #153761
RUBSCPARMVJNKX-UHFFFAOYSA-N
- Cl.Cl.Cl.NCCC1CCCC(CCN)N1
MolClass #153762
UFVMPKORWRHRNF-UHFFFAOYSA-N
- Cl.CC12CC3CC(C)(C1)CC(N)(C3)C2
MolClass #153763
LDDHMLJTFXJGPI-UHFFFAOYSA-N
- Cl.COc1ccc2CC3NCCC4(CCCCC34)c2c1
MolClass #153764
IBNAJETZECTKHN-UHFFFAOYSA-N
- Cl.Cl.Cl.NCCCCNCCCN
MolClass #153765
LCNBIHVSOPXFMR-UHFFFAOYSA-N
- [Na+].[Na+].[O-]c1nc2cc(c3c(cccc3S(N)(=O)=O)c2nc1[O-])[N+]([O-])=O
MolClass #153766
SVJKYIUJRJEABK-UHFFFAOYSA-L
- [BrH-].[BrH-].C[NH2+]CCCCC[NH2+]CCC1CC2CCCC(C2)C1
MolClass #153767
XIGCZNRSUYOMPS-UHFFFAOYSA-P
- [Na+].[Na+].[Na+].[O-]C(=O)CCC(NC(=O)c1ccccc1C([O-])=O)C([O-])=O
MolClass #153768
ULLWFPOIZHYSCE-UHFFFAOYSA-K
- Cl.Cl.Cl.Cl.NCCCNCCCCNCCCN
MolClass #153769
XLDKUDAXZWHPFH-UHFFFAOYSA-N
- Cl.[O-][N+](=O)NC(=N)NCCCC(N)C(=O)OC
MolClass #153770
QBNXAGZYLSRPJK-UHFFFAOYSA-N
- [O-]P1(=S)OCC2OC(C(O)C2O1)n1cnc2c(N)ncnc12.CC[NH+](CC)CC
MolClass #153771
OXIPZMKSNMRTIV-UHFFFAOYSA-N
- NNC(N)=N.NNC(N)=N.OS(O)(=O)=O
MolClass #153772
VKGQPUZNCZPZKI-UHFFFAOYSA-N
- CSC(=N)NCCCC(N)C(O)=O.CC(O)=O
MolClass #153773
XUKPZPRDNPUAJY-UHFFFAOYSA-N
- Cl.CC1CCN=C(N)S1
MolClass #153774
HVJCRMIQAMEJNM-UHFFFAOYSA-N
- Cl.CN(C1CCCCC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
MolClass #153775
KGMMGVIYOHGOKQ-UHFFFAOYSA-N
- [Na+].[O-]P1(=O)OCC2OC(C(O)C2O1)n1c(Br)nc2c(N)ncnc12
MolClass #153776
DMRMZQATXPQOTP-UHFFFAOYSA-M
- [Na+].[O-]P1(=O)OCC2OC(C(O)C2O1)n1c(Br)nc2C(=O)NC(N)=Nc12
MolClass #153777
ZJRFCXHKYQVNFK-UHFFFAOYSA-M
- [ClH-].Clc1ccc(cc1)C(c1ccc(Cl)cc1)[n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1
MolClass #153778
XYPQAPFSWNLTFG-UHFFFAOYSA-N
- [Na+].[O-]P1(=O)OCC2OC(C(O)C2O1)n1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc12
MolClass #153779
YIJFVHMIFGLKQL-UHFFFAOYSA-M
- Cl.CN(C)C(=N)NCCCC(N)C(O)=O
MolClass #153780
AHSKLSFFKJHWAI-UHFFFAOYSA-N
- [K+].[S-]C(=S)OC1CC2CC1C1CCCC21
MolClass #153781
IGULCCCBGBDZKQ-UHFFFAOYSA-M
- Oc1ccc(cc1O)C=C(C#N)C(=O)Nc1ccccc1
MolClass #153782
HKHOVJYOELRGMV-UHFFFAOYSA-N
- COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1.OC(=O)C=CC(O)=O
MolClass #153783
ABTNETSDXZBJTE-UHFFFAOYSA-N
- Cl.NC(=N)NCCNOS(=O)c1cccc2cnccc21
MolClass #153784
KMTMXRHFVKNBMN-UHFFFAOYSA-N
- Cl.Cl.CC1CNCCN1S(=O)(=O)c1cccc2cnccc21
MolClass #153785
OARGPFMFRLLKPF-UHFFFAOYSA-N
- Cl.Cl.CNCCNS(=O)(=O)c1cccc2cnccc21
MolClass #153786
RJJLZYZEVNCZIW-UHFFFAOYSA-N
- Cl.Cl.NCCNS(=O)(=O)c1cccc2cnccc21
MolClass #153787
HBLCYSFLYMHCBM-UHFFFAOYSA-N
- Cl.CN(C(CN1CCCC1)c1cccc(OCC(O)=O)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
MolClass #153788
FNDGLVOYAQNQPE-UHFFFAOYSA-N
- Cl.CC(=N)NCCCC(N)C(O)=O
MolClass #153789
JIBZSGQTCBWUKL-UHFFFAOYSA-N
- Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
MolClass #153790
PGYPOBZJRVSMDS-UHFFFAOYSA-N
- CNC(=N)NCCCC(N)C(O)=O.CC(O)=O
MolClass #153791
IKPNWIGTWUZCKM-UHFFFAOYSA-N
- Cl.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1
MolClass #153792
NJTUORMLOPXPBY-UHFFFAOYSA-N
- CSC(N)=N.CSC(N)=N.OS(O)(=O)=O
MolClass #153793
BZZXQZOBAUXLHZ-UHFFFAOYSA-N
- CS(O)(=O)=O.Oc1ccc2CC3N(CCC45C(Oc1c24)c1oc2ccccc2c1CC35O)CC1CC1
MolClass #153794
XRRFZOCDAWPIBB-UHFFFAOYSA-N
- Oc1ccc2CC3N(CCC45C(Oc1c24)C(CCC35O)=NNC(=O)c1ccccc1)CC=C
MolClass #153795
AKXCFAYOTIEFOH-UHFFFAOYSA-N
- [Na+].[Na+].[Na+].[Na+].[O-]P([O-])(=O)OC1C(O)C(COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=CCC(=C2)C(N)=O)OC1n1cnc2c(N)ncnc12
MolClass #153796
WYWWVJHQDVCHKF-UHFFFAOYSA-J
- Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC=C
MolClass #153797
RGPDIGOSVORSAK-UHFFFAOYSA-N
- Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1
MolClass #153798
RHBRMCOKKKZVRY-UHFFFAOYSA-N
- Cl.OC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CCC1)c45
MolClass #153799
YZLZPSJXMWGIFH-UHFFFAOYSA-N
- CCC(c1ccccc1)=C(c1ccccc1)c1ccc(OCCN(C)C)cc1.OC(=O)CC(O)(CC(O)=O)C(O)=O
MolClass #153800
FQZYTYWMLGAPFJ-UHFFFAOYSA-N
- [Na+].[O-]P(O)(=O)OC1C(O)C(COP(O)(=O)OP([O-])(=O)OCC2OC(C(O)C2O)[n+]2cccc(c2)C(N)=S)OC1n1cnc2c(N)ncnc12
MolClass #153801
RFGBSJGYGUYCBT-UHFFFAOYSA-M
- Cl.COc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1
MolClass #153802
BWFKBOSEDNYSHX-UHFFFAOYSA-N
- Cl.COc1ccc2C(OC(=O)c2c1OC)C1N(C)CCc2cc3OCOc3c(OC)c12
MolClass #153803
MFLVZFXCSKVCSH-UHFFFAOYSA-N
- [Na+].[O-]P(=O)(OCC1OC(C(O)C1O)N1C=CC(N)=NC1=O)OP([O-])(=O)OCN(C)(C)C
MolClass #153804
UWTRSEIHMCSLDJ-UHFFFAOYSA-L
- OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O.C1CCN(CC1)Cc1cccc(OCCCNc2sc3ccccc3n2)c1
MolClass #153805
IECBEVAUEBZJCF-UHFFFAOYSA-N
- CN(C1CCCCC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1.CS(O)(=O)=O
MolClass #153806
OJPHNZCUXUUVKU-UHFFFAOYSA-N
- CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1.CS(O)(=O)=O
MolClass #153807
FHEZDPDAYTVKKG-UHFFFAOYSA-N
- Cl.CN(C)CCC=C1c2ccccc2CCc2ccccc21
MolClass #153808
KFYRPLNVJVHZGT-UHFFFAOYSA-N
- Cl.CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
MolClass #153809
OPAKSOWFKIUFNP-UHFFFAOYSA-N
- Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
MolClass #153810
RICLFGYGYQXUFH-UHFFFAOYSA-N
- Cl.Cl.COc1ccccc1N1CCN(CC1)CCN1C(=O)CC2(CCCC2)CC1=O
MolClass #153811
NIBOMXUDFLRHRV-UHFFFAOYSA-N
- Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc21
MolClass #153812
ZPMVNZLARAEGHB-UHFFFAOYSA-N
- Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12
MolClass #153813
WIMWMKZEIBHDTH-UHFFFAOYSA-N
- Cl.NCCS
MolClass #153814
OGMADIBCHLQMIP-UHFFFAOYSA-N
- Cl.NC(=N)NC(=N)Nc1cccc(Cl)c1
MolClass #153815
FOWAIJYHRWFTHR-UHFFFAOYSA-N
- CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OP(O)(O)=O.OP(O)(O)=O
MolClass #153816
QKICWELGRMTQCR-UHFFFAOYSA-N
- Cl.OC(CN1CCN(CC1)c1cccc(Cl)c1)C(c1ccccc1)c1ccccc1
MolClass #153817
KQGJIKWDFWLCHO-UHFFFAOYSA-N
- Cl.COc1cc(CC(C)N)c(OC)cc1I
MolClass #153818
QVFDMWGKHUFODK-UHFFFAOYSA-N
- Cl.CN(C)CCC=C1c2ccccc2COc2ccccc21
MolClass #153819
MHNSPTUQQIYJOT-UHFFFAOYSA-N
- Cl.CNCCCN1c2ccccc2CCc2ccccc12
MolClass #153820
XAEWZDYWZHIUCT-UHFFFAOYSA-N
- Cl.CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)c4ccc(cc4C)c4noc(C)n4)c3cc12
MolClass #153821
GKGKBZYMDILCOF-UHFFFAOYSA-N
- Cl.CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
MolClass #153822
GIYXAJPCNFJEHY-UHFFFAOYSA-N
- Cl.CN(C)CCCN1c2ccccc2CCc2ccccc12
MolClass #153823
XZZXIYZZBJDEEP-UHFFFAOYSA-N
- CC(C)n1cc2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)c3cccc1c23.OC(=O)C=CC(O)=O
MolClass #153824
DYJVZTAMQYDCLP-UHFFFAOYSA-N
- [Na+].[O-]C(=O)CCC(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(CCCCC)CCCCC
MolClass #153825
JCNPYMDDOUQTBK-UHFFFAOYSA-M
- CN1C2CCC1CC(C2)NC(=O)c1nn(C)c2ccccc21.OC(=O)C=CC(O)=O
MolClass #153826
ZOJYCXMLLOMXGF-UHFFFAOYSA-N
- OC(=O)C(O)=O.Ic1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
MolClass #153827
VHLWXEPQCNQPNC-UHFFFAOYSA-N
- CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.CS(O)(=O)=O
MolClass #153828
CZMDZGZYKOGLJY-UHFFFAOYSA-N
- Cl.CNCCC=C1c2ccccc2CCc2ccccc21
MolClass #153829
SHAYBENGXDALFF-UHFFFAOYSA-N
- Br.COc1ccccc1N1CCN(CCCCn2c(=O)c3ccccc3c2=O)CC1
MolClass #153830
AXRUEPFPTQYHQD-UHFFFAOYSA-N
- Cl.NC1CCN(CC1)c1cccc(Cl)n1
MolClass #153831
FUMINTAAUJUVMP-UHFFFAOYSA-N
- [Na+].[O-]S(=O)(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)=O)C3CC=C2C1
MolClass #153832
QQVJEIZJHDPTSH-UHFFFAOYSA-M
- Cl.CC1(C)C(=O)N(CCN2CCC(CC2)C(=O)c2ccc(F)cc2)c2ccccc21
MolClass #153833
BOCLFQZPFYNVFD-UHFFFAOYSA-N
- CN1CCN(CC1)c1ccc2ccccc2n1.OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O
MolClass #153834
HNSITEGFVDCKMF-UHFFFAOYSA-N
- [O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1.OC(=O)C=CC(O)=O
MolClass #153835
LXOHMGALVZOYRF-UHFFFAOYSA-N
- Br.CCCN(CCC)C1CCc2cccc(O)c2C1
MolClass #153836
BATPBOZTBNNDLN-UHFFFAOYSA-N
- Cl.C1CN(CCN1)c1cccc2ccccc21
MolClass #153837
ZYVYPNZFOCZLEM-UHFFFAOYSA-N
- OC(C(O)C(O)=O)C(O)=O.Fc1ccc(cc1)C(=O)C1CCN(CC1)CCN1C(=O)Nc2ccccc2C1=O
MolClass #153838
KMTLTEVOQLMYRS-UHFFFAOYSA-N