Molecule card · MolClass #47442
24786476
24786476: 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
- 24786476Mitochondrial Fusion · compound_name
- MolClass ID
- 47442
- InChIKey
- NVSZLKCQPCNLJZ-BETUJISGSA-N
- Canonical SMILES
- CC3CCCC(C)N3(Cc2nc(Cc1ccccc1Cl)no2)
- Standard InChI
- InChI=1S/C17H22ClN3O/c1-12-6-5-7-13(2)21(12)11-17-19-16(20-22-17)10-14-8-3-4-9-15(14)18/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3/t12-,13+
- Stored Murcko scaffold
- n1oc(nc1Cc2ccccc2)CN3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.83 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.133
- 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 · 24786476