Molecule card · MolClass #27564
14727481
14727481: 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
- 14727481Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27564
- InChIKey
- DPJYJNYYDJOJNO-UHFFFAOYSA-N
- Canonical SMILES
- CC3(C)(C1CCC23(CS(=O)(=O)NC2(C1)))
- Standard InChI
- InChI=1S/C10H17NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7-8,11H,3-6H2,1-2H3
- Stored Murcko scaffold
- S1NC2CC3CCC2(C1)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 215.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.953
- 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 · 14727481