Molecule card · MolClass #11177
274104
274104: 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
- 274104HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11177
- InChIKey
- ABKDQIYZBHXIDA-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc3c(c1)Oc2cc(O)ccc2C3c4c(C(O)=O)c(c(c(c4Br)Br)Br)Br
- Standard InChI
- InChI=1S/C20H10Br4O5/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13-9-3-1-7(25)5-11(9)29-12-6-8(26)2-4-10(12)13/h1-6,13,25-26H,(H,27,28)
- Stored Murcko scaffold
- O1c2ccccc2C(c3ccccc3)c4ccccc14
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 649.905 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.898
- 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 · 274104