Molecule card · MolClass #10442
2112966
2112966: 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
- 2112966HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10442
- InChIKey
- AMWLVIRTAHIZAS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)OCCOC(=O)C2CCN(CC2)S(=O)(=O)c3cccs3
- Standard InChI
- InChI=1S/C19H23NO5S2/c1-15-4-2-5-17(14-15)24-11-12-25-19(21)16-7-9-20(10-8-16)27(22,23)18-6-3-13-26-18/h2-6,13-14,16H,7-12H2,1H3
- Stored Murcko scaffold
- O([CH]C1CCN(Sc2sccc2)CC1)CCOc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.573
- 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 · 2112966