Molecule card · MolClass #26131
3714413
3714413: 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
- 3714413Antifungal Pump Inhibitors · compound_name3714413Mitochondrial Fusion · compound_name
- MolClass ID
- 26131
- InChIKey
- GFNCZNQIRCHVKD-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(c1nc(O)n2ccncc12)s3
- Standard InChI
- InChI=1S/C11H9N3OS/c1-7-2-3-9(16-7)10-8-6-12-4-5-14(8)11(15)13-10/h2-6H,1H3,(H,13,15)
- Stored Murcko scaffold
- n1ccn2cnc(-c3sccc3)c2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.584
- 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 · 3714413
Mitochondrial Fusion
Dataset #19 · 3714413