Molecule card · MolClass #38565
4259772
4259772: 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
- 4259772Mitochondrial Fusion · compound_name
- MolClass ID
- 38565
- InChIKey
- FWCOUCFKOQCGKK-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nn(c1ccccc1)c5OC(N)=C(C#N)C3(C(=O)N(C)c2ccccc23)c45
- Standard InChI
- InChI=1S/C22H17N5O2/c1-13-18-20(27(25-13)14-8-4-3-5-9-14)29-19(24)16(12-23)22(18)15-10-6-7-11-17(15)26(2)21(22)28/h3-11H,24H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C2(C=COc3c2cnn3-c4ccccc4)c5ccccc15
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.
- 3712063#39835
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.221
- 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 · 4259772