Molecule card · MolClass #5152

191-26-4

191-26-4: 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: 5152
InChIKey: YFIJJNAKSZUOLT-UHFFFAOYSA-N
Canonical SMILES: c1cc2ccc3cc6cccc5ccc4cc(c1)c2c3c4c56
Standard InChI: InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H
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.

105708-73-4#3000
105708-74-5#4542

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: 276.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.004; 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 · 191-26-4
Ames Categorization
Dataset #6 · 191-26-4