Molecule card · MolClass #47719
22402320
22402320: 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
- 22402320Mitochondrial Fusion · compound_name
- MolClass ID
- 47719
- InChIKey
- WCMHVJXKHSMQGI-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N3C(=O)C4C(=NN(c2ccccc2)C4(C3(=O)))c5ccccc5
- Standard InChI
- InChI=1S/C25H21N3O3/c1-2-31-20-15-13-18(14-16-20)27-24(29)21-22(17-9-5-3-6-10-17)26-28(23(21)25(27)30)19-11-7-4-8-12-19/h3-16,21,23H,2H2,1H3
- Stored Murcko scaffold
- N1=C(c2ccccc2)C3[CH]N([CH]C3N1c4ccccc4)c5ccccc5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.209
- 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 · 22402320