Molecule card · MolClass #33142
14730017
14730017: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14730017Antifungal Pump Inhibitors · compound_name14730017Mitochondrial Fusion · compound_name
- MolClass ID
- 33142
- InChIKey
- HDYJHMYOCQATSE-SOFGYWHQSA-N
- Canonical SMILES
- CCSC2=NC(C=Cc1ccc(cc1Cl)Cl)=CC(C)(C)N2
- Standard InChI
- InChI=1S/C16H18Cl2N2S/c1-4-21-15-19-13(10-16(2,3)20-15)8-6-11-5-7-12(17)9-14(11)18/h5-10H,4H2,1-3H3,(H,19,20)/b8-6+
- Stored Murcko scaffold
- N1=CNCC=C1C=Cc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.271
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 14730017
Mitochondrial Fusion
Dataset #19 · 14730017