Molecule card · MolClass #10631
889945
889945: 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
- 889945HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10631
- InChIKey
- XBOLFQWQTSGIFA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1c2nnc(o2)SCc3ccccc3
- Standard InChI
- InChI=1S/C16H14N2OS/c1-12-7-5-6-10-14(12)15-17-18-16(19-15)20-11-13-8-3-2-4-9-13/h2-10H,11H2,1H3
- Stored Murcko scaffold
- n1nc(oc1SCc2ccccc2)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.526
- 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 · 889945