Molecule card · MolClass #10342
2696970
2696970: 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
- 2696970HSP90 PPI Inhibition · compound_name3716826Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 10342
- InChIKey
- BJJWMIGNVMUNEK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2ccccc2(NS(=O)(=O)c1ccccc1(F))
- Standard InChI
- InChI=1S/C15H14FNO4S/c1-2-21-15(18)11-7-3-5-9-13(11)17-22(19,20)14-10-6-4-8-12(14)16/h3-10,17H,2H2,1H3
- Stored Murcko scaffold
- S(Nc1ccccc1)c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.664
- 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.
HSP90 PPI Inhibition
Dataset #9 · 2696970
Antifungal Pump Inhibitors
Dataset #18 · 3716826