Molecule card · MolClass #38544
4250765
4250765: 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
- 4250765Mitochondrial Fusion · compound_name
- MolClass ID
- 38544
- InChIKey
- JHQAVTUZCITJNQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(C)N3C=Nc2c(nnn2(c1ccc(C)cc1))C3(=O)
- Standard InChI
- InChI=1S/C16H17N5O3/c1-4-24-16(23)11(3)20-9-17-14-13(15(20)22)18-19-21(14)12-7-5-10(2)6-8-12/h5-9,11H,4H2,1-3H3
- Stored Murcko scaffold
- n1nn(c2ncncc12)-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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.959
- 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 · 4250765