Molecule card · MolClass #9821
6367301
6367301: 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
- 6367301HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9821
- InChIKey
- JADQARCBSBASKV-UHFFFAOYSA-N
- Canonical SMILES
- OS(=O)(=O)c1ccc(o1)c3nnc(nc3(c2ccc(o2)S(O)(=O)=O))c4ccccn4
- Standard InChI
- InChI=1S/C16H10N4O8S2/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9/h1-8H,(H,21,22,23)(H,24,25,26)
- Stored Murcko scaffold
- n1nc(c(nc1-c2ncccc2)-c3occc3)-c4occc4
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 203.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.569
- 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 · 6367301