Molecule card · MolClass #25475

103496266

103496266: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103496266Liver Toxcicity · compound_name
MolClass ID: 25475
InChIKey: KGLDXBGUGRKLPK-GILAOVHASA-N
Canonical SMILES: COC1C=COC4(C)(OC5C(C)=C(O)c3c(O)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1(C))c(C=NN2CCN(C)CC2)c(O)c3C5(C4(=O)))
Standard InChI: InChI=1S/C43H60N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,32,34-35,39-40,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24-,25-,29-,32?,34-,35+,39+,40?,43-/m0/s1
Stored Murcko scaffold: N(=Cc1cc2c3C=CC4OC(OC=CCCCCCCCCC=CC=C[CH]Nc1c3)[CH]C24)N5CCNCC5

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 824.958 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.574; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 103496266