Molecule card · MolClass #25081

123087815

123087815: 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: 123087815Liver Toxcicity · compound_name
MolClass ID: 25081
InChIKey: AOJJSUZBOXZQNB-SHGQPOSGSA-N
Canonical SMILES: COc2cccc3C(=O)c4c(O)c5CC(O)(CC(OC1CC(N)C(O)C(C)O1)c5(c(O)c4(C(=O)c23)))C(=O)CO
Standard InChI: InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13+,15-,17-,22+,27-/m0/s1
Stored Murcko scaffold: O1CCCCC1OC2c3cc4cc5ccccc5cc4cc3CCC2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; 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: 206.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 543.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.044; 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 · 123087815