Molecule card · MolClass #10402
2217915
2217915: 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
- 2217915HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10402
- InChIKey
- JWESOKVATHOIMI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCCCC(=O)C=3NC(=O)NC=3(Cn2cnc1ccccc12)
- Standard InChI
- InChI=1S/C19H22N4O4/c1-2-27-17(25)10-6-5-9-16(24)18-14(21-19(26)22-18)11-23-12-20-13-7-3-4-8-15(13)23/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H2,21,22,26)
- Stored Murcko scaffold
- n1cn(c2ccccc12)CC3=CN[CH]N3
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
- 7
- 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
- 102.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.884
- 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 · 2217915