Molecule card · MolClass #8992

22897-08-1

22897-08-1: 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

MolClass ID: 8992
InChIKey: VVRUNWFPOWIBDY-RLBGWGEZSA-N
Canonical SMILES: COc3ccc(O)c4C(=O)c5c(cc2OC1OC=CC1c2c5(Oc34))OC
Standard InChI: InChI=1S/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3/t8-,19-/m0/s1
Stored Murcko scaffold: O1C=CC2c3c(OC12)ccc4[CH]c5ccccc5Oc43

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.563; 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.

Ames Categorization
Dataset #6 · 22897-08-1