Molecule card · MolClass #10632
889075
889075: 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
- 889075HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10632
- InChIKey
- DKFDCHYVRSKAQJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)OCC(=O)Nc2ccccc2N3CCCCC3
- Standard InChI
- InChI=1S/C20H24N2O2/c1-16-8-7-9-17(14-16)24-15-20(23)21-18-10-3-4-11-19(18)22-12-5-2-6-13-22/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,21,23)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]Nc2ccccc2N3CCCCC3
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.
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
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.305
- 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 · 889075