Molecule card · MolClass #39601
22402464
22402464: 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
- 22402464Mitochondrial Fusion · compound_name
- MolClass ID
- 39601
- InChIKey
- ZZZBDFMMLNTZRI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)[n+](Cc2ccc(cc2)Cl)cs3
- Standard InChI
- InChI=1S/C14H11ClNS/c15-12-7-5-11(6-8-12)9-16-10-17-14-4-2-1-3-13(14)16/h1-8,10H,9H2/q+1
- Stored Murcko scaffold
- s1c[n+](c2ccccc12)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.763 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.883
- 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 · 22402464