Molecule card · MolClass #27966
24832813
24832813: 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
- 24832813Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27966
- InChIKey
- ZFVHHXYOHJXHOP-SFQUDFHCSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N=C2C=CC(=CN2(C(F)F))Cl
- Standard InChI
- InChI=1S/C13H11ClF2N2O2S/c1-9-2-5-11(6-3-9)21(19,20)17-12-7-4-10(14)8-18(12)13(15)16/h2-8,13H,1H3/b17-12+
- Stored Murcko scaffold
- N(Sc1ccccc1)=C2C=CC=CN2
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
- 4
- 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
- 58.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.755 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.981
- 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 · 24832813