Molecule card · MolClass #50254
22400624
22400624: 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
- 22400624Mitochondrial Fusion · compound_name
- MolClass ID
- 50254
- InChIKey
- CIPNODLBEYNKGK-JXMROGBWSA-N
- Canonical SMILES
- Oc4nc(Nc1ccc(cc1Cl)Cl)sc4(C=C2C=Nc3ccccc23)
- Standard InChI
- InChI=1S/C18H11Cl2N3OS/c19-11-5-6-15(13(20)8-11)22-18-23-17(24)16(25-18)7-10-9-21-14-4-2-1-3-12(10)14/h1-9,24H,(H,22,23)/b10-7+
- Stored Murcko scaffold
- n1cc(sc1Nc2ccccc2)C=C3C=Nc4ccccc43
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.214
- 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 · 22400624