Molecule card · MolClass #9857
5461523
5461523: 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
- 5461523HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9857
- InChIKey
- QDOHSDLRRDXOMQ-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(OCC(CSC=1C(=O)c3cccnc3(C(=O)C=1SCC2COC(C)(C)O2))O4)
- Standard InChI
- InChI=1S/C21H25NO6S2/c1-20(2)25-8-12(27-20)10-29-18-16(23)14-6-5-7-22-15(14)17(24)19(18)30-11-13-9-26-21(3,4)28-13/h5-7,12-13H,8-11H2,1-4H3
- Stored Murcko scaffold
- n1cccc2cc(SCC3OCOC3)c(SCC4OCOC4)cc12
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
- 7
- 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
- 134.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.559 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.463
- 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 · 5461523