Molecule card · MolClass #51161
17403557
17403557: 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
- 17403557Mitochondrial Fusion · compound_name
- MolClass ID
- 51161
- InChIKey
- GUKBELCODPYZJR-UHFFFAOYSA-N
- Canonical SMILES
- N=C(NOC(=O)C(c1ccccc1)c2ccccc2)c3cccnc3
- Standard InChI
- InChI=1S/C20H17N3O2/c21-19(17-12-7-13-22-14-17)23-25-20(24)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,18H,(H2,21,23)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NO[CH]C(c2ccccc2)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.172
- 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 · 17403557