Molecule card · MolClass #48769
856402
856402: 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
- 856402Mitochondrial Fusion · compound_name
- MolClass ID
- 48769
- InChIKey
- OUABTEZBKXLQFA-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(C(=O)O)C(C)CC(=O)Nc1ccn(n1)c2ccccc2
- Standard InChI
- InChI=1S/C19H25N3O3/c1-3-4-10-16(19(24)25)14(2)13-18(23)20-17-11-12-22(21-17)15-8-6-5-7-9-15/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,24,25)(H,20,21,23)
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.978
- 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 · 856402