Molecule card · MolClass #27279
26659824
26659824: 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
- 26659824Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27279
- InChIKey
- CXEKRAUJXURPPU-WQLSENKSSA-N
- Canonical SMILES
- CCC1C(C)C(CC(C)S1)=NNC(N)=O
- Standard InChI
- InChI=1S/C10H19N3OS/c1-4-9-7(3)8(5-6(2)15-9)12-13-10(11)14/h6-7,9H,4-5H2,1-3H3,(H3,11,13,14)/b12-8-
- Stored Murcko scaffold
- S1CC[CH]CC1
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.
- 2467#20910
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.532
- 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 · 26659824