Molecule card · MolClass #48678
17402355
17402355: 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
- 17402355Mitochondrial Fusion · compound_name
- MolClass ID
- 48678
- InChIKey
- CDDVFLGZHCTJKG-UHFFFAOYSA-N
- Canonical SMILES
- OC=3C=CN(Cc1ccc(cc1)Cl)C(=O)C=3(Cc2ccc(cc2Cl)Cl)
- Standard InChI
- InChI=1S/C19H14Cl3NO2/c20-14-4-1-12(2-5-14)11-23-8-7-18(24)16(19(23)25)9-13-3-6-15(21)10-17(13)22/h1-8,10,24H,9,11H2
- Stored Murcko scaffold
- c1ccc(cc1)CC2=CC=CN([CH]2)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.679 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.234
- 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 · 17402355