Molecule card · MolClass #10641
882316
882316: 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
- 882316HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10641
- InChIKey
- DXZYNYRCAHNTNR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)C(=O)COC(=O)c2ccc(o2)Br
- Standard InChI
- InChI=1S/C15H13BrO4/c1-9-3-4-10(2)11(7-9)12(17)8-19-15(18)13-5-6-14(16)20-13/h3-7H,8H2,1-2H3
- Stored Murcko scaffold
- o1cccc1[CH]OC[CH]c2ccccc2
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
- 56.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.165 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.701
- 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 · 882316