Molecule card · MolClass #10804
666220
666220: 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
- 666220HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10804
- InChIKey
- CHFSDAGTHMHVOI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c3cc(ccc3(oc2(c1ccc(cc1)OC)))OC(=O)N(C)C
- Standard InChI
- InChI=1S/C21H21NO6/c1-5-26-20(23)18-16-12-15(27-21(24)22(2)3)10-11-17(16)28-19(18)13-6-8-14(25-4)9-7-13/h6-12H,5H2,1-4H3
- Stored Murcko scaffold
- o1c2ccccc2cc1-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.
- 131862-22-1#4475
- 1952836#13784
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.777
- 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 · 666220