Molecule card · MolClass #32438
24814513
24814513: 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
- 24814513Antifungal Pump Inhibitors · compound_name24814513Mitochondrial Fusion · compound_name
- MolClass ID
- 32438
- InChIKey
- PQIJLDPZHHQMJA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OCC=2CSC3C(NC(=O)c1ccc(F)cc1)C(=O)N3(C=2(C(=O)O))
- Standard InChI
- InChI=1S/C17H15FN2O6S/c1-8(21)26-6-10-7-27-16-12(15(23)20(16)13(10)17(24)25)19-14(22)9-2-4-11(18)5-3-9/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)
- Stored Murcko scaffold
- S1CC=CN2[CH]C(N[CH]c3ccccc3)C12
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.084
- 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 · 24814513
Mitochondrial Fusion
Dataset #19 · 24814513