Molecule card · MolClass #40811
22412597
22412597: 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
- 22412597Mitochondrial Fusion · compound_name
- MolClass ID
- 40811
- InChIKey
- IKDQCSKJWXSHPJ-WSDLNYQXSA-N
- Canonical SMILES
- CN3C(CSC(=N)NN=Cc1ccccc1)=C(C(=O)N3(c2ccccc2))Br
- Standard InChI
- InChI=1S/C19H18BrN5OS/c1-24-16(17(20)18(26)25(24)15-10-6-3-7-11-15)13-27-19(21)23-22-12-14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H2,21,23)/b22-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]SCC2=C[CH]N(N2)c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.838
- 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 · 22412597