Molecule card · MolClass #10441
2114488
2114488: 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
- 2114488HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10441
- InChIKey
- IXBPTCXEKAISIA-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(OCC(=O)Nc1ccccc1N2CCCCC2)
- Standard InChI
- InChI=1S/C20H24N2O2/c1-16-9-3-6-12-19(16)24-15-20(23)21-17-10-4-5-11-18(17)22-13-7-2-8-14-22/h3-6,9-12H,2,7-8,13-15H2,1H3,(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
- 4.094
- 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 · 2114488