Molecule card · MolClass #29549
87342034
87342034: 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
- 87342034Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29549
- InChIKey
- ZRTXDMXYZSKOPY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=CNS(=O)(=O)NC3(c1ccc2ccccc2(c1))
- Standard InChI
- InChI=1S/C16H16N2O4S/c1-2-22-16(19)14-10-17-23(20,21)18-15(14)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,15,17-18H,2H2,1H3
- Stored Murcko scaffold
- S1NC=CC(N1)c2ccc3ccccc3c2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.935
- 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 · 87342034