Molecule card · MolClass #47651
24708228
24708228: 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
- 24708228Mitochondrial Fusion · compound_name
- MolClass ID
- 47651
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)C(CO)n1cc(nn1)c2cc(cc(c2)C(=O)N3CCN(CC3)C(=O)OC(C)(C)C)c4cn(nn4)C(Cc5c[nH]c6ccccc56)C(=O)OC
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(c[nH]1)-c2cc(cc(c2)-c3nnn(c3)CCc4c[nH]c5ccccc54)[CH]N6CC[N]CC6
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
- 14
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 16
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 199.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 727.768 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.133
- 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 · 24708228