Molecule card · MolClass #36999
4245779
4245779: 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
- 4245779Mitochondrial Fusion · compound_name
- MolClass ID
- 36999
- InChIKey
- ZAHQZEUBRUBTNH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(C)N1N=Cn2cccc2(C1(=O))
- Standard InChI
- InChI=1S/C11H13N3O3/c1-3-17-11(16)8(2)14-10(15)9-5-4-6-13(9)7-12-14/h4-8H,3H2,1-2H3
- Stored Murcko scaffold
- n1ncn2cccc2c1
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.
- 4246597#25505
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
- 63.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.701
- 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 · 4245779