Molecule card · MolClass #50813
17432130
17432130: 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
- 17432130Mitochondrial Fusion · compound_name
- MolClass ID
- 50813
- InChIKey
- ZFIQVPDWMSHLKO-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c(CCCOc1ccc(cc1Cl)Cl)nnc2SCC(=O)Nc3cc(F)ccc3(C)
- Standard InChI
- InChI=1S/C22H23Cl2FN4O2S/c1-3-29-20(5-4-10-31-19-9-7-15(23)11-17(19)24)27-28-22(29)32-13-21(30)26-18-12-16(25)8-6-14(18)2/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,26,30)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccccc2)CCCOc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 497.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.783
- 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 · 17432130