Molecule card · MolClass #50374
17515107
17515107: 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
- 17515107Mitochondrial Fusion · compound_name
- MolClass ID
- 50374
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1)NC(N(CCc3c(C)[nH]c2ccc(C)cc23)Cc4ccco4)=S
- Standard InChI
- null
- Stored Murcko scaffold
- o1cccc1CN([CH]Nc2ccccc2)CCc3c[nH]c4ccccc43
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.568 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.225
- 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 · 17515107