Molecule card · MolClass #32513
24820020
24820020: 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
- 24820020Antifungal Pump Inhibitors · compound_name24820020Mitochondrial Fusion · compound_name
- MolClass ID
- 32513
- InChIKey
- YIRQYAVZWIHRJA-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc2ccccc2(OCc1nnsc1Cl)
- Standard InChI
- InChI=1S/C10H7ClN2O2S/c11-10-8(12-13-16-10)6-15-9-4-2-1-3-7(9)5-14/h1-5H,6H2
- Stored Murcko scaffold
- n1nc(cs1)COc2ccccc2
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.
- 24819717#44146
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
- 80.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.694 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.303
- 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 · 24820020
Mitochondrial Fusion
Dataset #19 · 24820020