Molecule card · MolClass #9981
3244857
3244857: 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
- 3244857HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9981
- InChIKey
- WQFLVOHCRSXFSU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CNc2c(nc1ccc(cn12)Br)c3ccccn3
- Standard InChI
- InChI=1S/C15H13BrN4O2/c1-22-13(21)8-18-15-14(11-4-2-3-7-17-11)19-12-6-5-10(16)9-20(12)15/h2-7,9,18H,8H2,1H3
- Stored Murcko scaffold
- n1ccccc1-c2nc3ccccn3c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.313
- 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 · 3244857