Molecule card · MolClass #27056
17432503
17432503: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17432503Antifungal Pump Inhibitors · compound_name17432503Mitochondrial Fusion · compound_name
- MolClass ID
- 27056
- InChIKey
- WVGKSPJDUSKORU-XYOKQWHBSA-N
- Canonical SMILES
- CC1(C)(CC(O)=C(C(C1)=NCCCO)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C11H18N2O4/c1-11(2)6-8(12-4-3-5-14)10(13(16)17)9(15)7-11/h14-15H,3-7H2,1-2H3/b12-8+
- Stored Murcko scaffold
- C=1[CH]CCCC1
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
- 3
- 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
- 95.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.227
- 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 · 17432503
Mitochondrial Fusion
Dataset #19 · 17432503