Molecule card · MolClass #9841
5771441
5771441: 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
- 5771441HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9841
- InChIKey
- YZNAMCGSTSFULT-XFXZXTDPSA-N
- Canonical SMILES
- O=NC=C1C=CC(=CN1)C(=O)NCc2ccccn2
- Standard InChI
- InChI=1S/C13H12N4O2/c18-13(16-8-11-3-1-2-6-14-11)10-4-5-12(9-17-19)15-7-10/h1-7,9,15H,8H2,(H,16,18)/b12-9-
- Stored Murcko scaffold
- n1ccccc1CN[CH]C=2C=C[CH]NC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.373
- 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 · 5771441