Molecule card · MolClass #10311
2912794
2912794: 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
- 2912794HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10311
- InChIKey
- OJHDVKLBEGVLPZ-UHFFFAOYSA-N
- Canonical SMILES
- CC(CN1CCOCC1)OC(=O)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C14H18BrNO3/c1-11(10-16-6-8-18-9-7-16)19-14(17)12-2-4-13(15)5-3-12/h2-5,11H,6-10H2,1H3
- Stored Murcko scaffold
- O([CH]c1ccccc1)CCN2CCOCC2
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
- 4
- 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
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.669
- 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 · 2912794