Molecule card · MolClass #10933
660251
660251: 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
- 660251HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10933
- InChIKey
- OUCMMMUWSKLBRL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1Br)C(=O)COC(=O)CN3CC(=O)Oc2ccccc23
- Standard InChI
- InChI=1S/C19H16BrNO6/c1-25-16-7-6-12(8-13(16)20)15(22)11-26-18(23)9-21-10-19(24)27-17-5-3-2-4-14(17)21/h2-8H,9-11H2,1H3
- Stored Murcko scaffold
- O1[CH]CN(c2ccccc12)C[CH]OC[CH]c3ccccc3
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.
- 650249#11052
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.375
- 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 · 660251