Molecule card · MolClass #14701
2062206
2062206: 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
- 14701
- InChIKey
- RFFDTLBTDYIVAL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc2nc(cn12)CBr
- Standard InChI
- InChI=1S/C9H9BrN2/c1-7-3-2-4-9-11-8(5-10)6-12(7)9/h2-4,6H,5H2,1H3
- Stored Murcko scaffold
- n1ccn2ccccc12
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.
View all molecules with this scaffold →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
- 17.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 225.085 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.07
- 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 · 2062206