Molecule card · MolClass #4836

95741-56-3

95741-56-3: 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: 4836
InChIKey: RLLXVMVWNZJRGT-UHFFFAOYSA-N
Canonical SMILES: Cc3c5ccccc5(c(C)c4c2cccc1cccc(c12)c34)
Standard InChI: InChI=1S/C22H16/c1-13-16-9-3-4-10-17(16)14(2)21-19-12-6-8-15-7-5-11-18(20(13)21)22(15)19/h3-12H,1-2H3
Stored Murcko scaffold: c1ccc2cc3-c4cccc5cccc(-c3cc2c1)c54

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.286; 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 · 95741-56-3
Ames Categorization
Dataset #6 · 95741-56-3