Molecule card · MolClass #11162
381594
381594: 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
- 381594HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11162
- InChIKey
- OHPHDPYJEHZGDE-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=C(NCCc1cc(c(O)c(c1)Br)Br)C(=O)c3ncccc23
- Standard InChI
- InChI=1S/C17H12Br2N2O3/c18-11-6-9(7-12(19)16(11)23)3-5-20-13-8-14(22)10-2-1-4-21-15(10)17(13)24/h1-2,4,6-8,20,23H,3,5H2
- Stored Murcko scaffold
- n1cccc2ccc(cc12)NCCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.096 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.735
- 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 · 381594