Molecule card · MolClass #41883
4257638
4257638: 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
- 4257638Mitochondrial Fusion · compound_name
- MolClass ID
- 41883
- InChIKey
- AJAGRYDBLGRURH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccn(n1)c2ccccc2
- Standard InChI
- InChI=1S/C11H11N3O/c1-9(15)12-11-7-8-14(13-11)10-5-3-2-4-6-10/h2-8H,1H3,(H,12,13,15)
- Stored Murcko scaffold
- n1cccn1-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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.742
- 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 · 4257638