Molecule card · MolClass #47648
4250848
4250848: 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
- 4250848Mitochondrial Fusion · compound_name
- MolClass ID
- 47648
- InChIKey
- Not recorded
- Canonical SMILES
- COCCN5C(=O)c1ccccc1C(C(=O)NCC2CCCO2)C5(c4c[nH]c3ccccc34)
- Standard InChI
- null
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2C([CH]NCC3OCCC3)C1c4c[nH]c5ccccc54
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.451
- 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 · 4250848