Molecule card · MolClass #38444
24823006
24823006: 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
- 24823006Mitochondrial Fusion · compound_name
- MolClass ID
- 38444
- InChIKey
- XPAUBFRIYRWNOU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNC1=CCOC1(=O))c2cccnc2
- Standard InChI
- InChI=1S/C10H9N3O3/c14-9(7-2-1-4-11-6-7)13-12-8-3-5-16-10(8)15/h1-4,6,12H,5H2,(H,13,14)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NNC=2[CH]OCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.586
- 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 · 24823006