Molecule card · MolClass #10097
5307641
5307641: 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
- 5307641HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10097
- InChIKey
- JKKOTYVFYPGBGW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(c(c1)c3nnc(Cc2ccc(cc2)Cl)o3)Br
- Standard InChI
- InChI=1S/C15H10BrClN2O/c16-13-4-2-1-3-12(13)15-19-18-14(20-15)9-10-5-7-11(17)8-6-10/h1-8H,9H2
- Stored Murcko scaffold
- n1nc(oc1-c2ccccc2)Cc3ccccc3
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.
- 24824809#49075
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
- 38.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.61 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.077
- 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 · 5307641