Molecule card · MolClass #15544
2063127
2063127: 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
- 15544
- InChIKey
- DHFPOUMOBYUWJQ-UHFFFAOYSA-N
- Canonical SMILES
- N#CCC(=O)N1CCn2c3ccccc3(nc12)
- Standard InChI
- InChI=1S/C12H10N4O/c13-6-5-11(17)16-8-7-15-10-4-2-1-3-9(10)14-12(15)16/h1-4H,5,7-8H2
- Stored Murcko scaffold
- n1c2[N]CCn2c3ccccc13
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.
- 14730502#43471
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.203
- 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 · 2063127