Molecule card · MolClass #10357
2417716
2417716: 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
- 2417716HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10357
- InChIKey
- CLZJQMSCQBMIFA-UHFFFAOYSA-N
- Canonical SMILES
- CSc2ncccc2(C(=O)OCc1ccccc1(F))
- Standard InChI
- InChI=1S/C14H12FNO2S/c1-19-13-11(6-4-8-16-13)14(17)18-9-10-5-2-3-7-12(10)15/h2-8H,9H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)[CH]OCc2ccccc2
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.408
- 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 · 2417716