Molecule card · MolClass #10386
2240578
2240578: 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
- 2240578HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10386
- InChIKey
- BNPLLZIDWXJZHJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccc2OCOc2(c1))c3cc4ncc(cn4(n3))Br
- Standard InChI
- InChI=1S/C15H11BrN4O3/c16-10-6-17-14-4-11(19-20(14)7-10)15(21)18-5-9-1-2-12-13(3-9)23-8-22-12/h1-4,6-7H,5,8H2,(H,18,21)
- Stored Murcko scaffold
- n1cccn2nc([CH]NCc3ccc4OCOc4c3)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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.177 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.859
- 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 · 2240578