Molecule card · MolClass #15554
1922064
1922064: 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
- 15554
- InChIKey
- UEPGIOVDVICRPP-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)CC1CC(=NN1)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C11H13BrN4O/c12-8-3-1-7(2-4-8)10-5-9(15-16-10)6-11(17)14-13/h1-4,9,15H,5-6,13H2,(H,14,17)
- Stored Murcko scaffold
- N=1NCCC1c2ccccc2
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.
- 3022817#18314
- 14743294#48182
- OC1(CC(=NN1)c1ccccc1)C(F)(F)F#154644
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.151 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.125
- 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 · 1922064