Molecule card · MolClass #27853
14740872
14740872: 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
- 14740872Antifungal Pump Inhibitors · compound_name14740872Mitochondrial Fusion · compound_name
- MolClass ID
- 27853
- InChIKey
- HDMAZHTXTAAUMK-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)C=CC1(C)C(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C9H9Cl3O/c1-6-5-7(13)3-4-8(6,2)9(10,11)12/h3-5H,1-2H3
- Stored Murcko scaffold
- [CH]1C=CCC=C1
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.
- 13154-57-9#4957
- 14719099#38736
- CC1=CC(=O)C=C(C)C1(C)C#150761
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.526 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.032
- 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 · 14740872
Mitochondrial Fusion
Dataset #19 · 14740872