Molecule card · MolClass #26206
4242862
4242862: 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
- 4242862Antifungal Pump Inhibitors · compound_name4242862Mitochondrial Fusion · compound_name
- MolClass ID
- 26206
- InChIKey
- GLBPHBBYUSDEFK-RUDMXATFSA-N
- Canonical SMILES
- OCCCN=CC1=C(O)CNC1(=O)
- Standard InChI
- InChI=1S/C8H12N2O3/c11-3-1-2-9-4-6-7(12)5-10-8(6)13/h4,11-12H,1-3,5H2,(H,10,13)/b9-4+
- Stored Murcko scaffold
- C=1[CH]NCC1
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.
- 610-88-8#5941
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.737
- 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 · 4242862
Mitochondrial Fusion
Dataset #19 · 4242862