Molecule card · MolClass #17320
2069770
2069770: 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
- 17320
- InChIKey
- YUDKNTHOFQFMKF-ZZXKWVIFSA-N
- Canonical SMILES
- CC=C(C)C2Nc1c(cc(cc1Br)Br)C(=O)O2
- Standard InChI
- InChI=1S/C12H9Br2NO2/c1-3-6(2)11-15-10-8(12(16)17-11)4-7(13)5-9(10)14/h3-5H,1-2H3/b6-3+
- Stored Murcko scaffold
- N1=CO[CH]c2ccccc12
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
- 3
- 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
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.013 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.329
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2069770