Molecule card · MolClass #10031
3241101
3241101: 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
- 3241101HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10031
- InChIKey
- OJGHPQIGVYACKI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3oc1ccccc1c3(NC(=O)c2cccc(OC)c2(OC))
- Standard InChI
- InChI=1S/C20H19NO6/c1-4-26-20(23)18-16(12-8-5-6-10-14(12)27-18)21-19(22)13-9-7-11-15(24-2)17(13)25-3/h5-11H,4H2,1-3H3,(H,21,22)
- Stored Murcko scaffold
- o1cc(N[CH]c2ccccc2)c3ccccc13
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.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.724
- 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 · 3241101