Molecule card · MolClass #37632
4244678
4244678: 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
- 4244678Mitochondrial Fusion · compound_name
- MolClass ID
- 37632
- InChIKey
- VIYWPPNRIJIKIB-DYTRJAOYSA-N
- Canonical SMILES
- COC(=O)c3nc4N=C(C)C(=C(O)OC1CCCCC1)C(c2ccc(OC)c(c2)OC)n4(n3)
- Standard InChI
- InChI=1S/C23H28N4O6/c1-13-18(21(28)33-15-8-6-5-7-9-15)19(14-10-11-16(30-2)17(12-14)31-3)27-23(24-13)25-20(26-27)22(29)32-4/h10-12,15,19,28H,5-9H2,1-4H3/b21-18+
- Stored Murcko scaffold
- n1cnn2c1N=CC(=COC3CCCCC3)C2c4ccccc4
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
- 7
- 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
- 117.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.492
- 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 · 4244678