Molecule card · MolClass #41378
859535
859535: 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
- 859535Mitochondrial Fusion · compound_name
- MolClass ID
- 41378
- InChIKey
- ZIUJVMIFLNQXTJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC=1CCC(=O)C=1(C)
- Standard InChI
- InChI=1S/C9H15NO/c1-3-6-10-8-4-5-9(11)7(8)2/h10H,3-6H2,1-2H3
- Stored Murcko scaffold
- C1=CCC[CH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 153.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.837
- 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 · 859535