Molecule card · MolClass #40027
22404589
22404589: 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
- 22404589Mitochondrial Fusion · compound_name
- MolClass ID
- 40027
- InChIKey
- BCDRZNPOBRAABB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cccc1Cl)NC(=C(C(=O)c2ccc(Cl)s2)[n+]3ccccc3)[S-]
- Standard InChI
- InChI=1S/C19H14Cl2N2OS2/c1-12-13(20)6-5-7-14(12)22-19(25)17(23-10-3-2-4-11-23)18(24)15-8-9-16(21)26-15/h2-11H,1H3,(H-,22,24,25)
- Stored Murcko scaffold
- s1cccc1[CH]C(=CNc2ccccc2)[n+]3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.86
- 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 · 22404589