Molecule card · MolClass #32673
24821094
24821094: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24821094Antifungal Pump Inhibitors · compound_name24821094Mitochondrial Fusion · compound_name
- MolClass ID
- 32673
- InChIKey
- OAGCWZGXDGLLDW-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C(=O)c1ccc(nc1)n2cccn2
- Standard InChI
- InChI=1S/C11H12N4O/c1-14(2)11(16)9-4-5-10(12-8-9)15-7-3-6-13-15/h3-8H,1-2H3
- Stored Murcko scaffold
- n1ccccc1-n2nccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 216.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.186
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24821094
Mitochondrial Fusion
Dataset #19 · 24821094