Molecule card · MolClass #15308
1913716
1913716: 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
- 15308
- InChIKey
- JXXFKIOOBBZQJV-WJDWOHSUSA-N
- Canonical SMILES
- CC(=O)CC(C)=Nc2ccnn2(c1ccccc1)
- Standard InChI
- InChI=1S/C14H15N3O/c1-11(10-12(2)18)16-14-8-9-15-17(14)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3/b16-11-
- Stored Murcko scaffold
- n1cccn1-c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.259
- 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 · 1913716