Molecule card · MolClass #30782
4264243
4264243: 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
- 4264243Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30782
- InChIKey
- PWKHJMHDGZAYMP-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOC(=O)Nc1nnc(CCOCC)s1
- Standard InChI
- InChI=1S/C11H19N3O3S/c1-3-5-7-17-11(15)12-10-14-13-9(18-10)6-8-16-4-2/h3-8H2,1-2H3,(H,12,14,15)
- Stored Murcko scaffold
- n1ncsc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.37
- 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 · 4264243