Molecule card · MolClass #31824
22409449
22409449: 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
- 22409449Antifungal Pump Inhibitors · compound_name22409449Mitochondrial Fusion · compound_name
- MolClass ID
- 31824
- InChIKey
- LIQIWUCEUWPLCK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2C(=CC(=O)Oc2(c1))CN3C=C(C=C(C3(=O))Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C17H11ClF3NO3/c1-9-2-3-12-10(5-15(23)25-14(12)4-9)7-22-8-11(17(19,20)21)6-13(18)16(22)24/h2-6,8H,7H2,1H3
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc12)CN3C=CC=C[CH]3
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.723 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.34
- 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 · 22409449
Mitochondrial Fusion
Dataset #19 · 22409449