Molecule card · MolClass #46619
4243505
4243505: 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
- 4243505Mitochondrial Fusion · compound_name
- MolClass ID
- 46619
- InChIKey
- BQEZBUXYCIGWAY-UHFFFAOYSA-N
- Canonical SMILES
- CCN4C(=O)C(C(=O)Nc1ccc(cc1)OC)C3CC4(C)(Oc2ccccc23)
- Standard InChI
- InChI=1S/C22H24N2O4/c1-4-24-21(26)19(20(25)23-14-9-11-15(27-3)12-10-14)17-13-22(24,2)28-18-8-6-5-7-16(17)18/h5-12,17,19H,4,13H2,1-3H3,(H,23,25)
- Stored Murcko scaffold
- [N]1[CH]C([CH]Nc2ccccc2)C3c4ccccc4OC1C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.72
- 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 · 4243505