Molecule card · MolClass #36681
4244633
4244633: 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
- 4244633Mitochondrial Fusion · compound_name
- MolClass ID
- 36681
- InChIKey
- UTWSEHRJLNRGFQ-FBMGVBCBSA-N
- Canonical SMILES
- CC3=Nc1ncnn1C(c2cccnc2)C3=C(O)OCc4ccccc4
- Standard InChI
- InChI=1S/C19H17N5O2/c1-13-16(18(25)26-11-14-6-3-2-4-7-14)17(15-8-5-9-20-10-15)24-19(23-13)21-12-22-24/h2-10,12,17,25H,11H2,1H3/b18-16+
- Stored Murcko scaffold
- n1cccc(c1)C2C(C=Nc3ncnn32)=COCc4ccccc4
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.3
- 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 · 4244633