Molecule card · MolClass #11006
652964
652964: 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
- 652964HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11006
- InChIKey
- SCPMNOJUBFDSQT-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)OCc2nnc(o2)SCC(=O)OCc3ccccc3
- Standard InChI
- InChI=1S/C19H18N2O5S/c1-23-15-8-5-9-16(10-15)24-12-17-20-21-19(26-17)27-13-18(22)25-11-14-6-3-2-4-7-14/h2-10H,11-13H2,1H3
- Stored Murcko scaffold
- n1nc(oc1SC[CH]OCc2ccccc2)COc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.389
- 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 · 652964