Molecule card · MolClass #50116
22407010
22407010: 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
- 22407010Mitochondrial Fusion · compound_name
- MolClass ID
- 50116
- InChIKey
- STWRMAPKTFPYMC-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)Sc4ncnc2c4(c(cs2)c3ccccc3)
- Standard InChI
- InChI=1S/C20H15N3OS2/c1-13(24)23-15-7-9-16(10-8-15)26-20-18-17(14-5-3-2-4-6-14)11-25-19(18)21-12-22-20/h2-12H,1H3,(H,23,24)
- Stored Murcko scaffold
- n1cnc(Sc2ccccc2)c3c1scc3-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.
- 2075342#15271
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.989
- 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 · 22407010