Molecule card · MolClass #32192
24810887
24810887: 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
- 24810887Antifungal Pump Inhibitors · compound_name24810887Mitochondrial Fusion · compound_name
- MolClass ID
- 32192
- InChIKey
- CAORPIIVSBDHJR-UHFFFAOYSA-N
- Canonical SMILES
- CC13(CS(=O)(=O)CC1SC(N3(Cc2ccccc2))=S)
- Standard InChI
- InChI=1S/C13H15NO2S3/c1-13-9-19(15,16)8-11(13)18-12(17)14(13)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
- Stored Murcko scaffold
- S1[CH]N(Cc2ccccc2)C3CSCC13
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.
- 17505100#40427
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.725
- 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 · 24810887
Mitochondrial Fusion
Dataset #19 · 24810887