Molecule card · MolClass #32563
14719347
14719347: 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
- 14719347Antifungal Pump Inhibitors · compound_name14719347Mitochondrial Fusion · compound_name
- MolClass ID
- 32563
- InChIKey
- MRUPIZIWGXXQAI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)nnn3(CNc2nccs2)
- Standard InChI
- InChI=1S/C10H9N5S/c1-2-4-9-8(3-1)13-14-15(9)7-12-10-11-5-6-16-10/h1-6H,7H2,(H,11,12)
- Stored Murcko scaffold
- n1nn(c2ccccc12)CNc3nccs3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.171
- 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 · 14719347
Mitochondrial Fusion
Dataset #19 · 14719347