Molecule card · MolClass #11431

1952035

1952035: 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: 11431
InChIKey: OIOSDYGMXPIGJZ-BUHFOSPRSA-N
Canonical SMILES: COC(=O)C=Cc3cc(OC)c4oc(c1ccccc1)c(C(=O)c2ccccc2)c4(c3)
Standard InChI: InChI=1S/C26H20O5/c1-29-21-16-17(13-14-22(27)30-2)15-20-23(24(28)18-9-5-3-6-10-18)25(31-26(20)21)19-11-7-4-8-12-19/h3-16H,1-2H3/b14-13+
Stored Murcko scaffold: o1c2ccccc2c([CH]c3ccccc3)c1-c4ccccc4

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.

1952003#11409
1952005#11410
1952031#11428

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.477; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952035