Molecule card · MolClass #27385
26727861
26727861: 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
- 26727861Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27385
- InChIKey
- USHCPDWUWDCEDT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c2CCc1conc1c2c(s3)S(C)=O
- Standard InChI
- InChI=1S/C13H13NO4S2/c1-3-17-12(15)11-8-5-4-7-6-18-14-10(7)9(8)13(19-11)20(2)16/h6H,3-5H2,1-2H3
- Stored Murcko scaffold
- n1occ2c1-c3cscc3CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.149
- 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 · 26727861