Molecule card · MolClass #38131
3717618
3717618: 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
- 3717618Mitochondrial Fusion · compound_name
- MolClass ID
- 38131
- InChIKey
- XREBFQKPLURGEF-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)C=2C=C(NC(=O)c1ccccc1Cl)C(=O)OC=2N(C)C3(=O)
- Standard InChI
- InChI=1S/C16H12ClN3O5/c1-19-13(22)9-7-11(15(23)25-14(9)20(2)16(19)24)18-12(21)8-5-3-4-6-10(8)17/h3-7H,1-2H3,(H,18,21)
- Stored Murcko scaffold
- n1cnc2O[CH]C(=Cc2c1)N[CH]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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.737 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.918
- 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 · 3717618