Molecule card · MolClass #9862
5459322
5459322: 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
- 5459322HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9862
- InChIKey
- BIQBDHSYQMHHPU-CJLVFECKSA-N
- Canonical SMILES
- O=C1C(C=C(c2cccnc12)S(O)(=O)=O)=NNc3ccc4cc(ccc4(c3))S(O)(=O)=O
- Standard InChI
- InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,21H,(H,24,25,26)(H,27,28,29)/b22-16+
- Stored Murcko scaffold
- n1cccc2C=CC(=NNc3ccc4ccccc4c3)[CH]c12
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 179.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.309
- 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 · 5459322