Molecule card · MolClass #36517
17409541
17409541: 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
- 17409541Mitochondrial Fusion · compound_name
- MolClass ID
- 36517
- InChIKey
- IFRJTAILKGJKJV-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(=O)C(C(C1)c2ccc(cc2)Cl)n3cncn3
- Standard InChI
- InChI=1S/C14H12ClN3O2/c15-10-3-1-9(2-4-10)12-5-11(19)6-13(20)14(12)18-8-16-7-17-18/h1-4,7-8,12,14H,5-6H2
- Stored Murcko scaffold
- n1cnn(c1)C2[CH]C[CH]CC2c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.717 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.936
- 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 · 17409541