Molecule card · MolClass #27934
26728570
26728570: 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
- 26728570Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27934
- InChIKey
- ZPNHXRCUMKUHTP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(C)n2CCSc2(c1(C(=O)OC))
- Standard InChI
- InChI=1S/C11H13NO4S/c1-6-7(10(13)15-2)8(11(14)16-3)9-12(6)4-5-17-9/h4-5H2,1-3H3
- Stored Murcko scaffold
- S1c2cccn2CC1
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
- 4
- 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
- 82.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.544
- 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 · 26728570