Molecule card · MolClass #32993
4260676
4260676: 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
- 4260676Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32993
- InChIKey
- CVJKRURZMFGANZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCc3ccc(c1cccs1)n3(CC2CCCO2)
- Standard InChI
- InChI=1S/C16H19NO3S/c18-16(19)8-6-12-5-7-14(15-4-2-10-21-15)17(12)11-13-3-1-9-20-13/h2,4-5,7,10,13H,1,3,6,8-9,11H2,(H,18,19)
- Stored Murcko scaffold
- O1CCCC1Cn2cccc2-c3sccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.097
- 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 · 4260676