Molecule card · MolClass #42379
853314
853314: 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
- 853314Mitochondrial Fusion · compound_name
- MolClass ID
- 42379
- InChIKey
- KZEJHALBAYTKSG-UHFFFAOYSA-N
- Canonical SMILES
- C1CN(CCO1)c3nsnc3(Oc2ccc(cc2)Br)
- Standard InChI
- InChI=1S/C12H12BrN3O2S/c13-9-1-3-10(4-2-9)18-12-11(14-19-15-12)16-5-7-17-8-6-16/h1-4H,5-8H2
- Stored Murcko scaffold
- n1snc(c1Oc2ccccc2)N3CCOCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.399
- 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 · 853314