Molecule card · MolClass #15256
1236973
1236973: 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
- 15256
- InChIKey
- OEZNHPCHVFGZFG-UHFFFAOYSA-N
- Canonical SMILES
- CC1NC(CCC1Br)NC(=O)C2CNCCN2
- Standard InChI
- InChI=1S/C11H9BrN4O/c1-7-8(12)2-3-10(15-7)16-11(17)9-6-13-4-5-14-9/h2-6H,1H3,(H,15,16,17)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]Nc2ncccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.119 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.061
- 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 · 1236973