Molecule card · MolClass #3392

NOCAS_M111

NOCAS_M111: 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: 3392
InChIKey: DTDNHCYJVIUBGT-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC2Cc4c5ccc1ccccc1c5(cc3ccc(C)c2c34)
Standard InChI: InChI=1S/C23H18O2/c1-13-7-8-16-11-19-17-6-4-3-5-15(17)9-10-18(19)20-12-21(25-14(2)24)22(13)23(16)20/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 · NOCAS_M111
Ames Categorization
Dataset #6 · 7390-93-4