Molecule card · MolClass #10897
662985
662985: 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
- 662985HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10897
- InChIKey
- JQGFATHZOLQFLA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c4nnc3n4(nc(c2ccc(o2)Br)s3)
- Standard InChI
- InChI=1S/C12H6BrN5OS/c13-9-5-4-8(19-9)11-17-18-10(15-16-12(18)20-11)7-3-1-2-6-14-7/h1-6H
- Stored Murcko scaffold
- n1nc(-c2ncccc2)n3nc(sc13)-c4occc4
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
- 4
- 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
- 97.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.413
- 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 · 662985