Molecule card · MolClass #3737

7319-59-7

7319-59-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 3737
InChIKey: UGVFJOXVUQBGQH-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC2Cc4c(C)ccc3cc1c5ccccc5(ccc1c2c34)
Standard InChI: InChI=1S/C23H18O2/c1-13-7-8-16-11-20-17-6-4-3-5-15(17)9-10-18(20)23-21(25-14(2)24)12-19(13)22(16)23/h3-11,21H,12H2,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)ccc3c2cc4cccc5c4c3CC5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.135; 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 · 7319-59-7
Ames Categorization
Dataset #6 · 7319-59-7