Molecule card · MolClass #4542
105708-74-5
105708-74-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4542
- InChIKey
- OGWGPENEZHHLHI-UHFFFAOYSA-N
- Canonical SMILES
- c1cc2ccc3c(CBr)c6cccc5ccc4cc(c1)c2c3c4c56
- Standard InChI
- InChI=1S/C23H13Br/c24-12-19-17-6-2-4-14-7-8-16-11-15-5-1-3-13-9-10-18(19)23(20(13)15)22(16)21(14)17/h1-11H,12H2
- 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
- 191-26-4#5152
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.805
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 105708-74-5