Molecule card · MolClass #10672
822267
822267: 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
- 822267HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10672
- InChIKey
- DXEGYHYXEIIENQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)N2CCCC2)c3ccc(o3)Br
- Standard InChI
- InChI=1S/C15H15BrN2O2/c16-14-8-7-13(20-14)15(19)17-11-3-5-12(6-4-11)18-9-1-2-10-18/h3-8H,1-2,9-10H2,(H,17,19)
- Stored Murcko scaffold
- o1cccc1[CH]Nc2ccc(cc2)N3CCCC3
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.
- 24810073#49373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.336
- 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 · 822267