Molecule card · MolClass #8624

101489-25-2

101489-25-2: 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: 8624
InChIKey: RCUCNKLTNYOKIJ-RLBGWGEZSA-N
Canonical SMILES: COc3ccc(O)c4C(=O)c5c(cc2OC1OCCC1c2c5(Oc34))OC
Standard InChI: InChI=1S/C19H16O7/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/h3-4,7-8,19-20H,5-6H2,1-2H3/t8-,19-/m0/s1
Stored Murcko scaffold: O1c2ccccc2[CH]c3ccc4OC5OCCC5c4c13

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: 356.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.222; 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 · 101489-25-2