Molecule card · MolClass #10119
3235146
3235146: 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
- 3235146HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10119
- InChIKey
- YEXAGKFOYLQTKP-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C(=Nc1cnc(nc12)N3CCOCC3)c4ccccc4
- Standard InChI
- InChI=1S/C17H17N5O2/c1-21-15-13(11-18-17(20-15)22-7-9-24-10-8-22)19-14(16(21)23)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
- Stored Murcko scaffold
- n1cc(nc2cnc(nc12)N3CCOCC3)-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.
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.477
- 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 · 3235146