Molecule card · MolClass #3101
632-79-1
632-79-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3101
- InChIKey
- QHWKHLYUUZGSCW-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(=O)c2c1c(c(c(c2Br)Br)Br)Br
- Standard InChI
- InChI=1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
- Stored Murcko scaffold
- o1cc2ccccc2c1
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.
- 117-08-8#2505
- 17369-59-4#3531
- 85-44-9#4739
- 552-30-7#5405
- 5466-84-2#7671
- 17369-59-4#8440
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.698 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.715
- 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 · 632-79-1
Ames Categorization
Dataset #6 · 632-79-1