Molecule card · MolClass #6804

54607-64-6

54607-64-6: 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: 6804
InChIKey: KJVPADBZCZKNMP-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c3occ(c1ccccc1)c3(c2ccccc2)
Standard InChI: InChI=1S/C17H12O3/c18-17(19)16-15(13-9-5-2-6-10-13)14(11-20-16)12-7-3-1-4-8-12/h1-11H,(H,18,19)
Stored Murcko scaffold: o1cc(-c2ccccc2)c(c1)-c3ccccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.053; 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.

Toxicity Benchmark
Dataset #5 · 54607-64-6