Molecule card · MolClass #50060
22408671
22408671: 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
- 22408671Mitochondrial Fusion · compound_name
- MolClass ID
- 50060
- InChIKey
- FXGLYTICQZTCBR-UHFFFAOYSA-N
- Canonical SMILES
- Nn3c(Cc2cccc1ccccc12)nnc3SCCOc4ccc(cc4)Br
- Standard InChI
- InChI=1S/C21H19BrN4OS/c22-17-8-10-18(11-9-17)27-12-13-28-21-25-24-20(26(21)23)14-16-6-3-5-15-4-1-2-7-19(15)16/h1-11H,12-14,23H2
- Stored Murcko scaffold
- n1nc([nH]c1SCCOc2ccccc2)Cc3cccc4ccccc43
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
- 3
- 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
- 91.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.655
- 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 · 22408671