Molecule card · MolClass #9890
5351857
5351857: 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
- 5351857HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9890
- InChIKey
- AXIRIZYXTTUJAW-UHFFFAOYSA-N
- Canonical SMILES
- Nc3ccc(NN=C1C=CC(C=C1)=C2C=CC(=O)C=C2)c4ccc(cc34)S(O)(=O)=O
- Standard InChI
- InChI=1S/C22H17N3O4S/c23-21-11-12-22(19-10-9-18(13-20(19)21)30(27,28)29)25-24-16-5-1-14(2-6-16)15-3-7-17(26)8-4-15/h1-13,25H,23H2,(H,27,28,29)
- Stored Murcko scaffold
- N(Nc1cccc2ccccc21)=C3C=CC(C=C3)=C4C=C[CH]C=C4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.43
- 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 · 5351857