Molecule card · MolClass #32012
3714198
3714198: 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
- 3714198Antifungal Pump Inhibitors · compound_name3714198Mitochondrial Fusion · compound_name
- MolClass ID
- 32012
- InChIKey
- XZTQIQNTQMAHRJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3=NCC(CSc2nccc(O)n2)S3
- Standard InChI
- InChI=1S/C15H15N3O2S2/c1-20-11-4-2-10(3-5-11)14-17-8-12(22-14)9-21-15-16-7-6-13(19)18-15/h2-7,12H,8-9H2,1H3,(H,16,18,19)
- Stored Murcko scaffold
- n1cccnc1SCC2SC(=NC2)c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.744
- 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 · 3714198
Mitochondrial Fusion
Dataset #19 · 3714198