Molecule card · MolClass #42457
4260895
4260895: 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
- 4260895Mitochondrial Fusion · compound_name
- MolClass ID
- 42457
- InChIKey
- AZGRYGCKQLFPEJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)c3cc(c2nc1ccccc1n2(C))n(C)c3
- Standard InChI
- InChI=1S/C17H19N3O/c1-4-7-16(21)12-10-15(19(2)11-12)17-18-13-8-5-6-9-14(13)20(17)3/h5-6,8-11H,4,7H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1-c3ccc[nH]3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 39.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.305
- 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 · 4260895