Molecule card · MolClass #49598
24791268
24791268: 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
- 24791268Mitochondrial Fusion · compound_name
- MolClass ID
- 49598
- InChIKey
- CUQBLPWFKHAAND-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4csc(NC(=O)c3ccccc3(NS(=O)(=O)c2ccc(F)c(F)c2))n4
- Standard InChI
- InChI=1S/C23H17F2N3O4S2/c1-32-15-8-6-14(7-9-15)21-13-33-23(26-21)27-22(29)17-4-2-3-5-20(17)28-34(30,31)16-10-11-18(24)19(25)12-16/h2-13,28H,1H3,(H,26,27,29)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]c3ccccc3NSc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 501.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.188
- 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 · 24791268