Molecule card · MolClass #10346
2594234
2594234: 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
- 2594234HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10346
- InChIKey
- ZDEYOVCHFKOCAS-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cccc3(C(=O)Nc1nc(cs1)c2ccccn2)
- Standard InChI
- InChI=1S/C14H12N4OS/c1-18-8-4-6-12(18)13(19)17-14-16-11(9-20-14)10-5-2-3-7-15-10/h2-9H,1H3,(H,16,17,19)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)N[CH]c3ccc[nH]3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.78
- 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 · 2594234