Molecule card · MolClass #27847
14729957
14729957: 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
- 14729957Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27847
- InChIKey
- IQRKMHZBFOMGRY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOC(=O)Nc1c(C)nns1
- Standard InChI
- InChI=1S/C7H9N3O2S/c1-3-4-12-7(11)8-6-5(2)9-10-13-6/h3H,1,4H2,2H3,(H,8,11)
- Stored Murcko scaffold
- n1nccs1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.993
- 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 · 14729957