Molecule card · MolClass #25194

103590068

103590068: 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: 103590068Liver Toxcicity · compound_name
MolClass ID: 25194
InChIKey: YDDUMTOHNYZQPO-RVXRWRFUSA-N
Canonical SMILES: O=C(C=Cc1ccc(O)c(O)c1)OC2CC(CC(O)C2(O))(OC(=O)C=Cc3ccc(O)c(O)c3)C(=O)O
Standard InChI: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Stored Murcko scaffold: O([CH]C=Cc1ccccc1)C2CCCC(O[CH]C=Cc3ccccc3)C2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.016; 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 · 103590068