Molecule card · MolClass #9855
5473474
5473474: 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
- 5473474HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9855
- InChIKey
- HXCVORTXAHFAHC-ZBJSNUHESA-N
- Canonical SMILES
- O=C4C=C(c1cc(ccc1C4(=NNc2ccc3ccccc3(c2(O))))[N+](=O)[O-])S(O)(=O)=O
- Standard InChI
- InChI=1S/C20H13N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10,21,25H,(H,28,29,30)/b22-19+
- Stored Murcko scaffold
- N(Nc1ccc2ccccc2c1)=C3[CH]C=Cc4ccccc34
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
- 7
- 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
- 167.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.793
- 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 · 5473474