Molecule card · MolClass #10610
933633
933633: 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
- 933633HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10610
- InChIKey
- QKNJQXDBIRDVFB-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2noc(n2)c3ccccc3Br
- Standard InChI
- InChI=1S/C14H9BrN2O/c15-12-9-5-4-8-11(12)14-16-13(17-18-14)10-6-2-1-3-7-10/h1-9H
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)-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.
- 2243275#10384
- 893238#10623
- 868065#10655
- 867101#10656
- 705873#10756
- 2056784#10965
- 925735#11244
- 4581-1348#24725
- COc1ccc(cc1OC)c1noc(n1)c1ccc(Cl)cc1#151492
- CCCc1ccc(cc1)c1onc(n1)c1ccc(C)cc1#154936
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.138 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.902
- 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 · 933633