Molecule card · MolClass #52093
4258065
4258065: 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
- 4258065Mitochondrial Fusion · compound_name
- MolClass ID
- 52093
- InChIKey
- ZUVIQGVPQYCQRJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(C#N)c(n1)N3CCN(CCOc2ccc(cc2)Cl)CC3
- Standard InChI
- InChI=1S/C20H23ClN4O/c1-15-13-16(2)23-20(19(15)14-22)25-9-7-24(8-10-25)11-12-26-18-5-3-17(21)4-6-18/h3-6,13H,7-12H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1N2CCN(CCOc3ccccc3)CC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 52.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.877 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.294
- 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 · 4258065