Molecule card · MolClass #10349
2568788
2568788: 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
- 2568788HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10349
- InChIKey
- OUJLSDNZAZTXLI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3nc(COC(=O)c2c(C)noc2(C))cs3
- Standard InChI
- InChI=1S/C17H16N2O3S/c1-10-4-6-13(7-5-10)16-18-14(9-23-16)8-21-17(20)15-11(2)19-22-12(15)3/h4-7,9H,8H2,1-3H3
- Stored Murcko scaffold
- n1occ(c1)[CH]OCc2nc(sc2)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.631
- 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 · 2568788