Molecule card · MolClass #41839
22411328
22411328: 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
- 22411328Mitochondrial Fusion · compound_name
- MolClass ID
- 41839
- InChIKey
- YTZHEGVRXQQIIJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(c(O)c1)c4c(c2cscn2)c(nn4(c3ccccc3))C(F)(F)F
- Standard InChI
- InChI=1S/C19H12F3N3O2S/c20-19(21,22)18-16(14-9-28-10-23-14)17(13-7-6-12(26)8-15(13)27)25(24-18)11-4-2-1-3-5-11/h1-10,26-27H
- Stored Murcko scaffold
- n1cscc1-c2cnn(-c3ccccc3)c2-c4ccccc4
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.
- 22411348#32860
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.946
- 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 · 22411328