Molecule card · MolClass #32357
24840724
24840724: 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
- 24840724Antifungal Pump Inhibitors · compound_name24840724Mitochondrial Fusion · compound_name
- MolClass ID
- 32357
- InChIKey
- UHCVZVFBWOYEPO-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c1cnn(c1(N))c2ccc3ccccc3(c2)
- Standard InChI
- InChI=1S/C14H12N4O/c15-13-12(14(16)19)8-17-18(13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,15H2,(H2,16,19)
- Stored Murcko scaffold
- n1cccn1-c2ccc3ccccc3c2
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.
- 24833379#36865
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.338
- 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 · 24840724
Mitochondrial Fusion
Dataset #19 · 24840724