Molecule card · MolClass #32978
4263755
4263755: 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
- 4263755Antifungal Pump Inhibitors · compound_name4263755Mitochondrial Fusion · compound_name
- MolClass ID
- 32978
- InChIKey
- PGRAQLFZSOLKJK-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(c1cccs1)c4c2NC(=O)NC(=O)c2sc4(n3)
- Standard InChI
- InChI=1S/C14H9N3O2S2/c1-6-5-7(8-3-2-4-20-8)9-10-11(21-13(9)15-6)12(18)17-14(19)16-10/h2-5H,1H3,(H2,16,17,18,19)
- Stored Murcko scaffold
- n1ccc(-c2sccc2)c3c1sc4[CH]N[CH]Nc43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.186
- 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 · 4263755
Mitochondrial Fusion
Dataset #19 · 4263755