Molecule card · MolClass #40946
22405836
22405836: 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
- 22405836Mitochondrial Fusion · compound_name
- MolClass ID
- 40946
- InChIKey
- QJCXROLXWJARNR-UHFFFAOYSA-N
- Canonical SMILES
- CC=1C=CC2=NC(=CC(=O)N2(C=1))CSc4nnc(Nc3ccccc3(C))s4
- Standard InChI
- InChI=1S/C19H17N5OS2/c1-12-7-8-16-20-14(9-17(25)24(16)10-12)11-26-19-23-22-18(27-19)21-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,21,22)
- Stored Murcko scaffold
- n1nc(sc1SCC=2N=C3C=CC=CN3[CH]C2)Nc4ccccc4
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
- 6
- 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
- 124.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.504 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.999
- 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 · 22405836