Molecule card · MolClass #10647
874248
874248: 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
- 874248HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10647
- InChIKey
- MRWIAATXNSIRNK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2ccccc2(NC(=O)COc1ccccc1)
- Standard InChI
- InChI=1S/C17H17NO4/c1-2-21-17(20)14-10-6-7-11-15(14)18-16(19)12-22-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,18,19)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2
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.
View all molecules with this scaffold →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
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.463
- 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 · 874248