Molecule card · MolClass #11176
274127
274127: 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
- 274127HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11176
- InChIKey
- OCMFSQMNSIPSJS-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CCC=1c3ccc(O)c(O)c3(OC2=C(O)C(=O)C=CC=12)
- Standard InChI
- InChI=1S/C16H12O7/c17-10-4-1-8-7(3-6-12(19)20)9-2-5-11(18)14(22)16(9)23-15(8)13(10)21/h1-2,4-5,17,21-22H,3,6H2,(H,19,20)
- Stored Murcko scaffold
- O1c2ccccc2C=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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.32
- 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 · 274127