Molecule card · MolClass #10365
2359065
2359065: 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
- 2359065HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10365
- InChIKey
- JEIQXKATITVZRK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2ccccn2)C3CC3
- Standard InChI
- InChI=1S/C12H11N3OS/c16-11(8-4-5-8)15-12-14-10(7-17-12)9-3-1-2-6-13-9/h1-3,6-8H,4-5H2,(H,14,15,16)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)N[CH]C3CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.155
- 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 · 2359065