Molecule card · MolClass #37301
4246099
4246099: 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
- 4246099Mitochondrial Fusion · compound_name
- MolClass ID
- 37301
- InChIKey
- UNMRUMQKBZIHLM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1nnn(c1(C))c2ccccc2(C#N)
- Standard InChI
- InChI=1S/C13H12N4O2/c1-3-19-13(18)12-9(2)17(16-15-12)11-7-5-4-6-10(11)8-14/h4-7H,3H2,1-2H3
- Stored Murcko scaffold
- n1nn(cc1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.857
- 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 · 4246099