Molecule card · MolClass #44877
3716505
3716505: 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
- 3716505Mitochondrial Fusion · compound_name
- MolClass ID
- 44877
- InChIKey
- UCWYDGHXMCRCRW-OQKWZONESA-N
- Canonical SMILES
- CC3=NC1=C(C(=O)N(C)C(=O)N1(C))C(c2ccccn2)C3=C(O)OCc4ccccc4
- Standard InChI
- InChI=1S/C23H22N4O4/c1-14-17(22(29)31-13-15-9-5-4-6-10-15)18(16-11-7-8-12-24-16)19-20(25-14)26(2)23(30)27(3)21(19)28/h4-12,18,29H,13H2,1-3H3/b22-17+
- Stored Murcko scaffold
- n1cnc2N=CC(=COCc3ccccc3)C(c4ncccc4)c2c1
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
- 8
- 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
- 95.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.618
- 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 · 3716505