Molecule card · MolClass #44860
4248229
4248229: 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
- 4248229Mitochondrial Fusion · compound_name
- MolClass ID
- 44860
- InChIKey
- YKOUOUURKCEEMA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=C(C(=O)c1ccccc1)C(Nc2nnnn23)c4ccc(OC)c(c4)OC
- Standard InChI
- InChI=1S/C21H19N5O5/c1-29-14-10-9-13(11-15(14)30-2)17-16(19(27)12-7-5-4-6-8-12)18(20(28)31-3)26-21(22-17)23-24-25-26/h4-11,17H,1-3H3,(H,22,23,25)
- Stored Murcko scaffold
- n1nc2NC(c3ccccc3)C([CH]c4ccccc4)=Cn2n1
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
- 117.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.708
- 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 · 4248229