Molecule card · MolClass #45884
17510388
17510388: 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
- 17510388Mitochondrial Fusion · compound_name
- MolClass ID
- 45884
- InChIKey
- APULWHREKIZIPB-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCNCC1OCc2ccccc2(CO1)
- Standard InChI
- InChI=1S/C16H25NO2/c1-2-3-4-7-10-17-11-16-18-12-14-8-5-6-9-15(14)13-19-16/h5-6,8-9,16-17H,2-4,7,10-13H2,1H3
- Stored Murcko scaffold
- O1COCc2ccccc2C1
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.
- 24804216#31530
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.504
- 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 · 17510388