Molecule card · MolClass #10719
755898
755898: 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
- 755898HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10719
- InChIKey
- NUHVXLHZDLUZRC-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccnc(c1(C#N))SCc2ccccc2Cl
- Standard InChI
- InChI=1S/C15H14ClN3S/c1-19(2)14-7-8-18-15(12(14)9-17)20-10-11-5-3-4-6-13(11)16/h3-8H,10H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1SCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.811 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.6
- 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 · 755898