Molecule card · MolClass #40760
17416050
17416050: 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
- 17416050Mitochondrial Fusion · compound_name
- MolClass ID
- 40760
- InChIKey
- WKCJJIMAVFEMID-UHFFFAOYSA-N
- Canonical SMILES
- CC1=Nc3c(C(=N)N1(N))c2CC(C)(C)OCc2s3
- Standard InChI
- InChI=1S/C12H16N4OS/c1-6-15-11-9(10(13)16(6)14)7-4-12(2,3)17-5-8(7)18-11/h13H,4-5,14H2,1-3H3
- Stored Murcko scaffold
- N1=CN[CH]c2c1sc3c2CCOC3
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.
- 17403301#37966
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.21
- 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 · 17416050