Molecule card · MolClass #9955
3566321
3566321: 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
- 3566321HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9955
- InChIKey
- QDOIRWRKDGMPJR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1nnc(o1)C2COc3ccccc3(O2))Nc4nccs4
- Standard InChI
- InChI=1S/C15H12N4O4S2/c20-12(17-14-16-5-6-24-14)8-25-15-19-18-13(23-15)11-7-21-9-3-1-2-4-10(9)22-11/h1-6,11H,7-8H2,(H,16,17,20)
- Stored Murcko scaffold
- n1nc(oc1SC[CH]Nc2nccs2)C3Oc4ccccc4OC3
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
- 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
- 152.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.911
- 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 · 3566321