Molecule card · MolClass #10483
2228311
2228311: 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
- 2228311HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10483
- InChIKey
- IQPZUFWBHXUWBN-UHFFFAOYSA-N
- Canonical SMILES
- C1CCc2cc(ccc2(C1))OCc3nc(no3)c4cccs4
- Standard InChI
- InChI=1S/C17H16N2O2S/c1-2-5-13-10-14(8-7-12(13)4-1)20-11-16-18-17(19-21-16)15-6-3-9-22-15/h3,6-10H,1-2,4-5,11H2
- Stored Murcko scaffold
- n1oc(nc1-c2sccc2)COc3ccc4c(c3)CCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.31
- 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 · 2228311