Molecule card · MolClass #50119
22406420
22406420: 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
- 22406420Mitochondrial Fusion · compound_name
- MolClass ID
- 50119
- InChIKey
- CXQRHTROIXULGA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc3nc(C)c(c2ccccc2)s3
- Standard InChI
- InChI=1S/C17H16N2OS/c1-12-16(13-6-4-3-5-7-13)21-17(18-12)19-14-8-10-15(20-2)11-9-14/h3-11H,1-2H3,(H,18,19)
- Stored Murcko scaffold
- n1cc(sc1Nc2ccccc2)-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.836
- 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 · 22406420