Molecule card · MolClass #50176
22404479
22404479: 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
- 22404479Mitochondrial Fusion · compound_name
- MolClass ID
- 50176
- InChIKey
- VRXBYMJLBWZPCK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CCN(CC2)C(=O)c3ccc(cc3)CSc4ccccc4
- Standard InChI
- InChI=1S/C25H26N2O2S/c1-29-24-10-6-5-9-23(24)26-15-17-27(18-16-26)25(28)21-13-11-20(12-14-21)19-30-22-7-3-2-4-8-22/h2-14H,15-19H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)Cc2ccc(cc2)[CH]N3CCN(c4ccccc4)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.
- 24788432#49659
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.553 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.602
- 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 · 22404479