Molecule card · MolClass #46492
17386743
17386743: 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
- 17386743Mitochondrial Fusion · compound_name
- MolClass ID
- 46492
- InChIKey
- KPZNEPAQLCTJHS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cnn(c1)Cc2c(cccc2Cl)Cl)C(c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C24H19Cl2N3O/c25-21-12-7-13-22(26)20(21)16-29-15-19(14-27-29)28-24(30)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-15,23H,16H2,(H,28,30)
- Stored Murcko scaffold
- n1cc(cn1Cc2ccccc2)N[CH]C(c3ccccc3)c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.326
- 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 · 17386743