Molecule card · MolClass #10401
2217917
2217917: 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
- 2217917HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10401
- InChIKey
- IDYBEJSFHUJABT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCCCC(=O)C=2NC(=O)NC=2(CN1CCOCC1)
- Standard InChI
- InChI=1S/C16H25N3O5/c1-2-24-14(21)6-4-3-5-13(20)15-12(17-16(22)18-15)11-19-7-9-23-10-8-19/h2-11H2,1H3,(H2,17,18,22)
- Stored Murcko scaffold
- O1CCN(CC2=CN[CH]N2)CC1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.074
- 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 · 2217917