Molecule card · MolClass #38468
14733421
14733421: 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
- 14733421Mitochondrial Fusion · compound_name
- MolClass ID
- 38468
- InChIKey
- KPULCLGOVHBQHV-WYMLVPIESA-N
- Canonical SMILES
- CCOc1ccc(cc1)N2C(=O)CSC2(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H11Cl3N2O4S/c1-2-23-9-5-3-8(4-6-9)18-10(20)7-24-14(18)12(19(21)22)11(15)13(16)17/h3-6H,2,7H2,1H3/b14-12+
- Stored Murcko scaffold
- S1[CH]N([CH]C1)c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.674 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.317
- 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 · 14733421