Molecule card · MolClass #28724
24786597
24786597: 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
- 24786597Antifungal Pump Inhibitors · compound_name24786597Mitochondrial Fusion · compound_name
- MolClass ID
- 28724
- InChIKey
- FTIAVTLGBFYVMV-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(N)c2ncc(nc2(n1))C(=O)CCc3ccccc3
- Standard InChI
- InChI=1S/C15H14N6O/c16-13-12-14(21-15(17)20-13)19-10(8-18-12)11(22)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,16,17,19,20,21)
- Stored Murcko scaffold
- n1cnc2nc(cnc2c1)[CH]CCc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.366
- 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 · 24786597
Mitochondrial Fusion
Dataset #19 · 24786597