Molecule card · MolClass #3000

105708-73-4

105708-73-4: 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: 3000
InChIKey: ZIGKBEZBRSHXIB-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCc1c6cccc5ccc4cc3cccc2ccc1c(c23)c4c56
Standard InChI: InChI=1S/C25H16O2/c1-14(26)27-13-21-19-7-3-5-16-8-9-18-12-17-6-2-4-15-10-11-20(21)25(22(15)17)24(18)23(16)19/h2-12H,13H2,1H3
Stored Murcko scaffold: c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c54

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.

105708-74-5#4542
191-26-4#5152

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.933; 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 · 105708-73-4