Molecule card · MolClass #38398
17402061
17402061: 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
- 17402061Mitochondrial Fusion · compound_name
- MolClass ID
- 38398
- InChIKey
- SMKRDNLBYOSHNT-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cnn2c(O)cc(CCl)nc12
- Standard InChI
- InChI=1S/C9H8ClN3O3/c1-16-9(15)6-4-11-13-7(14)2-5(3-10)12-8(6)13/h2,4,14H,3H2,1H3
- Stored Murcko scaffold
- n1cccn2nccc12
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.631 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.267
- 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 · 17402061