Molecule card · MolClass #10387
2238285
2238285: 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
- 2238285HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10387
- InChIKey
- QTLFQTRMNQOXCV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCc1ccccc1)c2cc3ncc(cn3(n2))Br
- Standard InChI
- InChI=1S/C15H13BrN4O/c16-12-9-18-14-8-13(19-20(14)10-12)15(21)17-7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,17,21)
- Stored Murcko scaffold
- n1cccn2nc([CH]NCCc3ccccc3)cc12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.194 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.528
- 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 · 2238285