Molecule card · MolClass #26194
4240953
4240953: 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
- 4240953Antifungal Pump Inhibitors · compound_name4240953Mitochondrial Fusion · compound_name
- MolClass ID
- 26194
- InChIKey
- XYCFWFRRLXWCRJ-VQHVLOKHSA-N
- Canonical SMILES
- CCCC[N+]=1[C-]C(=NC(=O)OC)ON=1
- Standard InChI
- InChI=1S/C8H13N3O3/c1-3-4-5-11-6-7(14-10-11)9-8(12)13-2/h6H,3-5H2,1-2H3/b9-7+
- Stored Murcko scaffold
- N=1O[CH][CH-][NH+]1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.556
- 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 · 4240953
Mitochondrial Fusion
Dataset #19 · 4240953