Molecule card · MolClass #7716

64920-32-7

64920-32-7: 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: 7716
InChIKey: XOKPMCWSKPASGO-AEFFLSMTSA-N
Canonical SMILES: OC3C=Cc2ccc1c4ccccc4(ccc1c2C3(O))
Standard InChI: InChI=1S/C18H14O2/c19-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)18(16)20/h1-10,16,18-20H/t16-,18+/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)ccc3c2ccc4C=CCCc43

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.959; 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 · 64920-32-7