Molecule card · MolClass #31498
24820205
24820205: 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
- 24820205Antifungal Pump Inhibitors · compound_name24820205Mitochondrial Fusion · compound_name
- MolClass ID
- 31498
- InChIKey
- CWWYUCLQKJOSBA-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(nc(C)n1)SC2CCCCC2
- Standard InChI
- InChI=1S/C13H20N2OS/c1-10-14-11(9-16-2)8-13(15-10)17-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3
- Stored Murcko scaffold
- n1cnc(SC2CCCCC2)cc1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.272
- 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 · 24820205
Mitochondrial Fusion
Dataset #19 · 24820205