Molecule card · MolClass #10795
666657
666657: 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
- 666657HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10795
- InChIKey
- RZTOGRDBIVGQDC-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)N(CC2=Cc3cc(ccc3(NC2(=O)))OC)S(C)(=O)=O
- Standard InChI
- InChI=1S/C20H22N2O5S/c1-4-27-17-7-5-16(6-8-17)22(28(3,24)25)13-15-11-14-12-18(26-2)9-10-19(14)21-20(15)23/h5-12H,4,13H2,1-3H3,(H,21,23)
- Stored Murcko scaffold
- c1ccc(cc1)NCC=2[CH]Nc3ccccc3C2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.964
- 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 · 666657