Molecule card · MolClass #39693
849039
849039: 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
- 849039Mitochondrial Fusion · compound_name
- MolClass ID
- 39693
- InChIKey
- SCQOFMGAFNWKPH-UHFFFAOYSA-N
- Canonical SMILES
- CC=1CC(C)(C)NC(=O)C=1(C#N)
- Standard InChI
- InChI=1S/C9H12N2O/c1-6-4-9(2,3)11-8(12)7(6)5-10/h4H2,1-3H3,(H,11,12)
- Stored Murcko scaffold
- C=1[CH]NCCC1
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.
No other molecules currently have this stored 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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 164.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.515
- 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 · 849039