Molecule card · MolClass #47575
14725057
14725057: 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
- 14725057Mitochondrial Fusion · compound_name
- MolClass ID
- 47575
- InChIKey
- PUFRDHDYLJQRJN-UHFFFAOYSA-N
- Canonical SMILES
- OC(C#CCN1CCOCC1)(c2ccccc2)C3CCCC3
- Standard InChI
- InChI=1S/C19H25NO2/c21-19(18-9-4-5-10-18,17-7-2-1-3-8-17)11-6-12-20-13-15-22-16-14-20/h1-3,7-8,18,21H,4-5,9-10,12-16H2
- Stored Murcko scaffold
- C(#CC(c1ccccc1)C2CCCC2)CN3CCOCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.824
- 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.
Mitochondrial Fusion
Dataset #19 · 14725057