Molecule card · MolClass #39730
4246553
4246553: 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
- 4246553Mitochondrial Fusion · compound_name
- MolClass ID
- 39730
- InChIKey
- ZBUXWFUXDPHRGA-UHFFFAOYSA-N
- Canonical SMILES
- CCC2c3ccc(C)n3(CCN2(C(=O)Nc1cc(ccc1(OC))Cl))
- Standard InChI
- InChI=1S/C18H22ClN3O2/c1-4-15-16-7-5-12(2)21(16)9-10-22(15)18(23)20-14-11-13(19)6-8-17(14)24-3/h5-8,11,15H,4,9-10H2,1-3H3,(H,20,23)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2Cc3cccn3CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.84 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.105
- 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 · 4246553