Molecule card · MolClass #38135
4251890
4251890: 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
- 4251890Mitochondrial Fusion · compound_name
- MolClass ID
- 38135
- InChIKey
- YABICWGRDOCOPQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2nnn(c2(CSc1ccc(C)cc1))c3nonc3(N)
- Standard InChI
- InChI=1S/C15H16N6O3S/c1-3-23-15(22)12-11(8-25-10-6-4-9(2)5-7-10)21(20-17-12)14-13(16)18-24-19-14/h4-7H,3,8H2,1-2H3,(H2,16,18)
- Stored Murcko scaffold
- n1nn(-c2nonc2)c(c1)CSc3ccccc3
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.
- 14730932#37593
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.347
- 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 · 4251890