Molecule card · MolClass #15128
2074875
2074875: 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
- 15128
- InChIKey
- QAMYROOBWWETBI-JXMROGBWSA-N
- Canonical SMILES
- C1CCN(C1)C=Cc3nnnn3(c2ccc(cc2)Br)
- Standard InChI
- InChI=1S/C13H14BrN5/c14-11-3-5-12(6-4-11)19-13(15-16-17-19)7-10-18-8-1-2-9-18/h3-7,10H,1-2,8-9H2/b10-7+
- Stored Murcko scaffold
- n1nc(C=CN2CCCC2)n(n1)-c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.492
- 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 · 2074875