Molecule card · MolClass #44458
859714
859714: 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
- 859714Mitochondrial Fusion · compound_name
- MolClass ID
- 44458
- InChIKey
- HHJCITZXPVTSHY-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC2(CC(CN1CCOCC1)OC2(=O))(C(=O)OCC)
- Standard InChI
- InChI=1S/C16H27NO5/c1-3-5-6-16(14(18)21-4-2)11-13(22-15(16)19)12-17-7-9-20-10-8-17/h13H,3-12H2,1-2H3
- Stored Murcko scaffold
- O1CCN(CC1)CC2O[CH]CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.032
- 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 · 859714