Molecule card · MolClass #52335
862594
862594: 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
- 862594Mitochondrial Fusion · compound_name
- MolClass ID
- 52335
- InChIKey
- MLGULMDNMSEBSV-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc(F)cc1)N4CN(Cc2ccco2)c3nc5ccccc5(nc34)
- Standard InChI
- InChI=1S/C20H15FN4O3S/c21-14-7-9-16(10-8-14)29(26,27)25-13-24(12-15-4-3-11-28-15)19-20(25)23-18-6-2-1-5-17(18)22-19/h1-11H,12-13H2
- Stored Murcko scaffold
- n1c2ccccc2nc3c1N(Sc4ccccc4)CN3Cc5occc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.618
- 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 · 862594