Molecule card · MolClass #11133
644410
644410: 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
- 644410HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11133
- InChIKey
- DZVYFLJWWZKTDJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)OCC(=O)Nc3cccc2cccnc23
- Standard InChI
- InChI=1S/C18H16N2O3/c1-22-14-7-9-15(10-8-14)23-12-17(21)20-16-6-2-4-13-5-3-11-19-18(13)16/h2-11H,12H2,1H3,(H,20,21)
- Stored Murcko scaffold
- n1cccc2cccc(N[CH]COc3ccccc3)c12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.693
- 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 · 644410