Molecule card · MolClass #46004
22415453
22415453: 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
- 22415453Mitochondrial Fusion · compound_name
- MolClass ID
- 46004
- InChIKey
- ZAQAZPZIVUVMRV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnn(c1(N))C(=O)c2ccccc2
- Standard InChI
- InChI=1S/C13H13N3O3/c1-2-19-13(18)10-8-15-16(11(10)14)12(17)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
- Stored Murcko scaffold
- n1cccn1[CH]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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.886
- 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 · 22415453