Molecule card · MolClass #35402
4261262
4261262: 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
- 4261262Antifungal Pump Inhibitors · compound_name4261262Mitochondrial Fusion · compound_name
- MolClass ID
- 35402
- InChIKey
- BWPRWNIQEYRCRX-UHFFFAOYSA-N
- Canonical SMILES
- CN3C1CCC3(CC(C1)OC(=O)CCN2CCCC2)
- Standard InChI
- InChI=1S/C15H26N2O2/c1-16-12-4-5-13(16)11-14(10-12)19-15(18)6-9-17-7-2-3-8-17/h12-14H,2-11H2,1H3
- Stored Murcko scaffold
- O([CH]CCN1CCCC1)C2CC3NC(CC3)C2
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
- 4
- 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
- 32.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.406
- 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 · 4261262
Mitochondrial Fusion
Dataset #19 · 4261262