Molecule card · MolClass #14862
1973778
1973778: 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
- 14862
- InChIKey
- XBEWSKFNIMMQOS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4nc2nnnn2c3ccc(cc34)CBr
- Standard InChI
- InChI=1S/C15H10BrN5/c16-9-10-6-7-13-12(8-10)14(11-4-2-1-3-5-11)17-15-18-19-20-21(13)15/h1-8H,9H2
- Stored Murcko scaffold
- n1nc2nc(-c3ccccc3)c4ccccc4n2n1
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.177 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.46
- 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 · 1973778