Molecule card · MolClass #46798
14733043
14733043: 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
- 14733043Mitochondrial Fusion · compound_name
- MolClass ID
- 46798
- InChIKey
- ZERZMTNUZMZWJV-UHFFFAOYSA-N
- Canonical SMILES
- CSC=3C=C(c1ccccc1)N(Cc2c(cccc2Cl)Cl)C(=O)C=3(C#N)
- Standard InChI
- InChI=1S/C20H14Cl2N2OS/c1-26-19-10-18(13-6-3-2-4-7-13)24(20(25)14(19)11-23)12-15-16(21)8-5-9-17(15)22/h2-10H,12H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=CC=C[CH]N2Cc3ccccc3
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.
- 14730299#45275
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.274
- 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 · 14733043