Molecule card · MolClass #28099
17515081
17515081: 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
- 17515081Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28099
- InChIKey
- ZUZPJBWFWFLPKS-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(=O)NC=1CCSC=1(C(=O)OC)
- Standard InChI
- InChI=1S/C11H17NO3S/c1-3-4-5-9(13)12-8-6-7-16-10(8)11(14)15-2/h3-7H2,1-2H3,(H,12,13)
- Stored Murcko scaffold
- S1C=CCC1
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.164
- 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 · 17515081