Molecule card · MolClass #49664
24789878
24789878: 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
- 24789878Mitochondrial Fusion · compound_name
- MolClass ID
- 49664
- InChIKey
- GACWELRRCMKDCW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2nc(no2)c3ccccn3
- Standard InChI
- InChI=1S/C14H11N3O2/c1-18-11-7-5-10(6-8-11)14-16-13(17-19-14)12-4-2-3-9-15-12/h2-9H,1H3
- Stored Murcko scaffold
- n1oc(nc1-c2ncccc2)-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.
- 14724151#51875
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.856
- 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 · 24789878