Molecule card · MolClass #49941
22412914
22412914: 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
- 22412914Mitochondrial Fusion · compound_name
- MolClass ID
- 49941
- InChIKey
- KVQJPSQDXLOQCN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C(NN(c1ccccc1)c4nnc(c2ccc(cc2)Cl)n4(c3ccccc3))=S
- Standard InChI
- InChI=1S/C23H18ClN5OS/c1-16(30)22(31)27-29(20-10-6-3-7-11-20)23-26-25-21(17-12-14-18(24)15-13-17)28(23)19-8-4-2-5-9-19/h2-15H,1H3,(H,27,31)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(-c3ccccc3)c1Nc4ccccc4
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
- 5
- 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
- 95.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.942 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.86
- 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 · 22412914