Molecule card · MolClass #44167
24819903
24819903: 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
- 24819903Mitochondrial Fusion · compound_name
- MolClass ID
- 44167
- InChIKey
- PQTDEOLEWLPEON-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cnc3ncnn3(c2(N))
- Standard InChI
- InChI=1S/C12H11N5O/c1-18-9-4-2-8(3-5-9)10-6-14-12-15-7-16-17(12)11(10)13/h2-7H,13H2,1H3
- Stored Murcko scaffold
- n1cnn2cc(cnc12)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.448
- 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 · 24819903