Molecule card · MolClass #26559
49675237
49675237: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49675237Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26559
- InChIKey
- YCZXKDODVBRXBV-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC2C(C1)OS(=O)(=O)NC2(C)(C)
- Standard InChI
- InChI=1S/C10H19NO3S/c1-7-4-5-8-9(6-7)14-15(12,13)11-10(8,2)3/h7-9,11H,4-6H2,1-3H3
- Stored Murcko scaffold
- O1SNCC2CCCCC12
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.
- 49674553#31458
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.336
- 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 · 49675237