Molecule card · MolClass #9952
5308328
5308328: 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
- 5308328HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9952
- InChIKey
- JEHKGBFAYPWWPC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1c2cc(no2)C(=O)N3CCc4ccccc4(C3)
- Standard InChI
- InChI=1S/C20H18N2O3/c1-24-18-9-5-4-8-16(18)19-12-17(21-25-19)20(23)22-11-10-14-6-2-3-7-15(14)13-22/h2-9,12H,10-11,13H2,1H3
- Stored Murcko scaffold
- n1oc(cc1[CH]N2Cc3ccccc3CC2)-c4ccccc4
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.
- 4249986#52143
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.633
- 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 · 5308328