Molecule card · MolClass #11187
224978
224978: 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
- 224978HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11187
- InChIKey
- GFHLSVFXRWFTIQ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1c5ccccc5(ccc1C(O)(c2ccccc2)c4ccc3ccccc3c4(O))
- Standard InChI
- InChI=1S/C27H20O3/c28-25-21-12-6-4-8-18(21)14-16-23(25)27(30,20-10-2-1-3-11-20)24-17-15-19-9-5-7-13-22(19)26(24)29/h1-17,28-30H
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccc3ccccc3c2)c4ccc5ccccc5c4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.331
- 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 · 224978