Molecule card · MolClass #3296
81-49-2
81-49-2: 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
- 3296
- InChIKey
- ZINRVIQBCHAZMM-UHFFFAOYSA-N
- Canonical SMILES
- Nc2c1C(=O)c3ccccc3(C(=O)c1c(cc2Br)Br)
- Standard InChI
- InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2
- Stored Murcko scaffold
- c1ccc2cc3ccccc3cc2c1
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.
- LOPAC 00595#498
- LOPAC 01057#711
- DANTRON#2066
- ALIZARIN#2106
- CHRYSOPHANOL#2142
- ANTHRACENE-9-CARBOXYLIC ACID#2279
- DIACERIN#2280
- EMODIC ACID#2334
- 112022-06-7#2557
- 34331-95-8#2598
- 117-02-2#2794
- 2417-77-8#2797
- 16430-32-3#2900
- 130942-88-0#2985
- 117-79-3#2993
- 716-53-0#3009
- 10387-13-0#3060
- 52021-61-1#3070
- 1468-95-7#3079
- 84-65-1#3172
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.018 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.887
- 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 · 81-49-2
Ames Categorization
Dataset #6 · 81-49-2