Molecule card · MolClass #11084
648162
648162: 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
- 648162HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11084
- InChIKey
- WCOZMLGAPDRORT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc2cccc1cccnc12)c3ccc(o3)Br
- Standard InChI
- InChI=1S/C14H8BrNO3/c15-12-7-6-11(18-12)14(17)19-10-5-1-3-9-4-2-8-16-13(9)10/h1-8H
- Stored Murcko scaffold
- n1cccc2cccc(O[CH]c3occc3)c12
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
- 52.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.122 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.135
- 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 · 648162