Molecule card · MolClass #14764
1933694
1933694: 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
- 14764
- InChIKey
- XQHDJYBGLCZWLB-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)c1cc2ncc(cn2(n1))Br
- Standard InChI
- InChI=1S/C11H13BrN4O/c1-2-3-4-13-11(17)9-5-10-14-6-8(12)7-16(10)15-9/h5-7H,2-4H2,1H3,(H,13,17)
- Stored Murcko scaffold
- n1cccn2nccc12
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.
View all molecules with this 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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.151 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.988
- 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 · 1933694