Molecule card · MolClass #40129
852942
852942: 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
- 852942Mitochondrial Fusion · compound_name
- MolClass ID
- 40129
- InChIKey
- LUCWUWXYJPJGKO-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C5Nc3ccc2ncccc2c3C=4CCCC(=O)C=45
- Standard InChI
- InChI=1S/C23H20N2O3/c1-28-20-12-13(7-10-18(20)26)23-22-15(4-2-6-19(22)27)21-14-5-3-11-24-16(14)8-9-17(21)25-23/h3,5,7-12,23,25-26H,2,4,6H2,1H3
- Stored Murcko scaffold
- n1cccc2c1ccc3NC(c4ccccc4)C=5[CH]CCCC5c32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.579
- 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 · 852942