Molecule card · MolClass #11107
2252413
2252413: 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
- 2252413HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11107
- InChIKey
- HGWSFJFLMCAGJC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOc1ccc(cc1)S(=O)(=O)n3c(C)nc2ccccc23
- Standard InChI
- InChI=1S/C18H20N2O3S/c1-3-4-13-23-15-9-11-16(12-10-15)24(21,22)20-14(2)19-17-7-5-6-8-18(17)20/h5-12H,3-4,13H2,1-2H3
- Stored Murcko scaffold
- n1cn(Sc2ccccc2)c3ccccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.169
- 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 · 2252413