Molecule card · MolClass #50110
22407422
22407422: 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
- 22407422Mitochondrial Fusion · compound_name
- MolClass ID
- 50110
- InChIKey
- SPQRHCRLPACNPY-ZBJSNUHESA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)NN=C(c2ccccc2)c3ccccn3
- Standard InChI
- InChI=1S/C20H17N3O2/c1-25-17-12-10-16(11-13-17)20(24)23-22-19(15-7-3-2-4-8-15)18-9-5-6-14-21-18/h2-14H,1H3,(H,23,24)/b22-19+
- Stored Murcko scaffold
- n1ccccc1C(=NN[CH]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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.604
- 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 · 22407422