Molecule card · MolClass #41116
865398
865398: 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
- 865398Mitochondrial Fusion · compound_name
- MolClass ID
- 41116
- InChIKey
- PIEWYMLJTAPGMR-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cc(NC(=O)c1ccccc1Cl)n3ncnc3(n2)
- Standard InChI
- InChI=1S/C12H8ClN5O2/c13-8-4-2-1-3-7(8)11(20)16-9-5-10(19)17-12-14-6-15-18(9)12/h1-6H,(H,16,20)(H,14,15,17,19)
- Stored Murcko scaffold
- n1cnn2c1nccc2N[CH]c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.678 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.325
- 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 · 865398