Molecule card · MolClass #9863
5458260
5458260: 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
- 5458260HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9863
- InChIKey
- UUGDEAXMEKOSJY-ZHZULCJRSA-N
- Canonical SMILES
- NS(=O)(=O)c1ccc(cc1)NN=C3C=c2ccccc2=C(C(O)=O)C3(=O)
- Standard InChI
- InChI=1S/C17H13N3O5S/c18-26(24,25)12-7-5-11(6-8-12)19-20-14-9-10-3-1-2-4-13(10)15(16(14)21)17(22)23/h1-9,19H,(H,22,23)(H2,18,24,25)/b20-14-
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2[CH]C=c3ccccc3=C2
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
- 8
- 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
- 147.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.484
- 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 · 5458260