Molecule card · MolClass #11158
407800
407800: 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
- 407800HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11158
- InChIKey
- JTXLXNWLXPNUMK-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc1ccccc1c2N(Nc3ccc(cc3)S(O)(=O)=O)S(O)(=O)=O
- Standard InChI
- InChI=1S/C16H14N2O7S2/c19-15-10-5-11-3-1-2-4-14(11)16(15)18(27(23,24)25)17-12-6-8-13(9-7-12)26(20,21)22/h1-10,17,19H,(H,20,21,22)(H,23,24,25)
- Stored Murcko scaffold
- c1ccc(cc1)NNc2cccc3ccccc32
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 161 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.242
- 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 · 407800