Molecule card · MolClass #10379
2258798
2258798: 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
- 2258798HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10379
- InChIKey
- RGMWPPZGWQMORH-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(OCCSc2nnnn2(c1ccc(C)cc1))
- Standard InChI
- InChI=1S/C17H18N4O2S/c1-13-7-9-14(10-8-13)21-17(18-19-20-21)24-12-11-23-16-6-4-3-5-15(16)22-2/h3-10H,11-12H2,1-2H3
- Stored Murcko scaffold
- n1nc(SCCOc2ccccc2)n(n1)-c3ccccc3
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.
- 1594276#10495
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.274
- 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 · 2258798