Molecule card · MolClass #10876
663746
663746: 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
- 663746HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10876
- InChIKey
- VTWLRDXOMZJVPM-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OCCN(Cc1ccccc1)Cc2ccc3OCOc3(c2)
- Standard InChI
- InChI=1S/C19H21NO4/c1-15(21)22-10-9-20(12-16-5-3-2-4-6-16)13-17-7-8-18-19(11-17)24-14-23-18/h2-8,11H,9-10,12-14H2,1H3
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CNCc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.003
- 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 · 663746