Molecule card · MolClass #10604
947873
947873: 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
- 947873HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10604
- InChIKey
- WOHXXLNZHJZIFM-UHFFFAOYSA-N
- Canonical SMILES
- C1CN(CCO1)C(c2ccc(o2)c3ccc(c(c3)Cl)Cl)=S
- Standard InChI
- InChI=1S/C15H13Cl2NO2S/c16-11-2-1-10(9-12(11)17)13-3-4-14(20-13)15(21)18-5-7-19-8-6-18/h1-4,9H,5-8H2
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)[CH]N3CCOCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.12
- 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 · 947873