Molecule card · MolClass #10249
2998399
2998399: 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
- 2998399HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10249
- InChIKey
- CKZHUGNNWROEQM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)nc(cc3(c2ccccc2))N4CCOCC4
- Standard InChI
- InChI=1S/C20H20N2O2/c1-23-16-7-8-17-18(15-5-3-2-4-6-15)14-20(21-19(17)13-16)22-9-11-24-12-10-22/h2-8,13-14H,9-12H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2c(cc1N3CCOCC3)-c4ccccc4
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.
- 14744667#51405
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.637
- 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 · 2998399