Molecule card · MolClass #15282
1153132
1153132: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 861321Mitochondrial Fusion · compound_name
- MolClass ID
- 15282
- InChIKey
- QDEGMPXTGWEAPT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc2cc(C)nc(n2)n3nc(C)cc3(C)
- Standard InChI
- InChI=1S/C17H19N5O/c1-11-10-16(19-14-5-7-15(23-4)8-6-14)20-17(18-11)22-13(3)9-12(2)21-22/h5-10H,1-4H3,(H,18,19,20)
- Stored Murcko scaffold
- n1ccc(nc1-n2nccc2)Nc3ccccc3
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.
- 861657#30414
- CCCCc1ccc(Nc2nc(nc(C)c2CC)n2nc(C)cc2C)cc1#150904
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.808
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1153132
Mitochondrial Fusion
Dataset #19 · 861321