Molecule card · MolClass #34853
22411281
22411281: 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
- 22411281Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34853
- InChIKey
- UQIGCJCBICLMIX-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1=CC(=CN(C1(=O))c2nccs2)C(=O)c3cc(F)ccc3(O)
- Standard InChI
- InChI=1S/C16H8FN3O3S/c17-11-1-2-13(21)12(6-11)14(22)10-5-9(7-18)15(23)20(8-10)16-19-3-4-24-16/h1-6,8,21H
- Stored Murcko scaffold
- n1ccsc1N2[CH]C=CC([CH]c3ccccc3)=C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.464
- 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 · 22411281