Molecule card · MolClass #16096
1613024
1613024: 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
- 16096
- InChIKey
- CZCCEYVEVRLBGY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C)n3nc(C(=O)NCc1ccccc1)c(c3(n2))Br
- Standard InChI
- InChI=1S/C16H15BrN4O/c1-10-8-11(2)21-15(19-10)13(17)14(20-21)16(22)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- n1cccn2nc([CH]NCc3ccccc3)cc12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.986
- 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 · 1613024