Molecule card · MolClass #17251
2066357
2066357: 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
- 17251
- InChIKey
- YFRZROIZOHWZNR-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nc1ccc(cc1c(n2)c3ccccc3)Br
- Standard InChI
- InChI=1S/C14H9BrN2O/c15-10-6-7-12-11(8-10)13(17-14(18)16-12)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.138 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.312
- 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 · 2066357