Molecule card · MolClass #50001
22409370
22409370: 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
- 22409370Mitochondrial Fusion · compound_name
- MolClass ID
- 50001
- InChIKey
- IHJCKBWPCNFLBM-BOPFTXTBSA-N
- Canonical SMILES
- CCOC(=O)C(=Cc1ccc(cc1)OC(F)F)C=3CSc4nnc(c2ccc(cc2)Cl)n4(N=3)
- Standard InChI
- InChI=1S/C22H17ClF2N4O3S/c1-2-31-20(30)17(11-13-3-9-16(10-4-13)32-21(24)25)18-12-33-22-27-26-19(29(22)28-18)14-5-7-15(23)8-6-14/h3-11,21H,2,12H2,1H3/b17-11-
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3N=C(C=Cc4ccccc4)CSc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 490.912 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.782
- 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 · 22409370