Molecule card · MolClass #49334
24811525
24811525: 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
- 24811525Mitochondrial Fusion · compound_name
- MolClass ID
- 49334
- InChIKey
- MIUSZTONEZYYBT-UHFFFAOYSA-N
- Canonical SMILES
- COc3cccc(CNC(=O)CNC(N(Cc1ccccc1)Cc2ccccc2(F))=S)c3
- Standard InChI
- InChI=1S/C25H26FN3O2S/c1-31-22-12-7-10-20(14-22)15-27-24(30)16-28-25(32)29(17-19-8-3-2-4-9-19)18-21-11-5-6-13-23(21)26/h2-14H,15-18H2,1H3,(H,27,30)(H,28,32)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]CN[CH]N(Cc2ccccc2)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.558 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.066
- 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 · 24811525