Molecule card · MolClass #4564

99520-57-7

99520-57-7: 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: 4564
InChIKey: ZAYJHYHOTQVNOB-UHFFFAOYSA-N
Canonical SMILES: OC2C(O)C=6c1ccccc1c5cc4cccc3ccc2c(c34)c5=6
Standard InChI: InChI=1S/C22H14O2/c23-21-15-9-8-11-4-3-5-12-10-16-13-6-1-2-7-14(13)20(22(21)24)19(16)18(15)17(11)12/h1-10,21-24H
Stored Murcko scaffold: c1ccc2c(c1)-c3cc4cccc5ccc6c(c54)c3=C2CC6

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.

No other molecules currently have this stored scaffold.

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: 310.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.969; 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 · 99520-57-7