Molecule card · MolClass #42852
24786501
24786501: 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
- 24786501Mitochondrial Fusion · compound_name
- MolClass ID
- 42852
- InChIKey
- MTDJVEBIPUMVPJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cccc2C4CC(C)(Oc12)N(Cc3ccccc3)C(=O)N4
- Standard InChI
- InChI=1S/C20H22N2O3/c1-3-24-17-11-7-10-15-16-12-20(2,25-18(15)17)22(19(23)21-16)13-14-8-5-4-6-9-14/h4-11,16H,3,12-13H2,1-2H3,(H,21,23)
- Stored Murcko scaffold
- O1c2ccccc2C3N[CH]N(Cc4ccccc4)C1C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.529
- 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 · 24786501