Molecule card · MolClass #33620
22413719
22413719: 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
- 22413719Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33620
- InChIKey
- SLQDTAAKPOUONN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1C2COC(=O)C2(=N))Cl
- Standard InChI
- InChI=1S/C12H11ClN2O3/c1-6(16)15-10-3-2-7(13)4-8(10)9-5-18-12(17)11(9)14/h2-4,9,14H,5H2,1H3,(H,15,16)
- Stored Murcko scaffold
- O1[CH][CH]C(c2ccccc2)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.
- 22413376#37991
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.681 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.287
- 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 · 22413719