Molecule card · MolClass #52171
4246134
4246134: 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
- 4246134Mitochondrial Fusion · compound_name
- MolClass ID
- 52171
- InChIKey
- CRKPXCKCXNGEJK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNC(=O)c3ccc(Cn2nc(C)c(c2(C))Cl)o3
- Standard InChI
- InChI=1S/C19H20ClN3O2/c1-12-4-6-15(7-5-12)10-21-19(24)17-9-8-16(25-17)11-23-14(3)18(20)13(2)22-23/h4-9H,10-11H2,1-3H3,(H,21,24)
- Stored Murcko scaffold
- n1cccn1Cc2oc(cc2)[CH]NCc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.835 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.563
- 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 · 4246134