Molecule card · MolClass #45099
861042
861042: 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
- 861042Mitochondrial Fusion · compound_name
- MolClass ID
- 45099
- InChIKey
- Not recorded
- Canonical SMILES
- Cc2ccc3[nH]c1CCN(Cc1c3(c2))C(=O)CN5CCCc4ccccc45
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3c2CN([CH]CN4c5ccccc5CCC4)CC3
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.
- 14742908#44097
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
- 39.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.256
- 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 · 861042