Molecule card · MolClass #11079
648607
648607: 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
- 648607HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11079
- InChIKey
- ZQSLGQRZQJNCGM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)Nc2nc(cs2)c3ccc(O)c(O)c3
- Standard InChI
- InChI=1S/C17H16N2O4S/c1-22-11-4-6-16(23-2)12(8-11)18-17-19-13(9-24-17)10-3-5-14(20)15(21)7-10/h3-9,20-21H,1-2H3,(H,18,19)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.249
- 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 · 648607