Molecule card · MolClass #10137
3237742
3237742: 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
- 3237742HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10137
- InChIKey
- ZPJSXBQKOMNLNU-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)C(=O)c2cc(on2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C18H15BrN2O2/c1-21(12-13-5-3-2-4-6-13)18(22)16-11-17(23-20-16)14-7-9-15(19)10-8-14/h2-11H,12H2,1H3
- Stored Murcko scaffold
- n1oc(cc1[CH][N]Cc2ccccc2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.67
- 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 · 3237742