Molecule card · MolClass #10495
1594276
1594276: 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
- 1594276HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10495
- InChIKey
- YCVBUYMWSKRORW-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)OCCSc3nnnn3(c2ccccc2)
- Standard InChI
- InChI=1S/C15H14N4OS/c1-3-7-13(8-4-1)19-15(16-17-18-19)21-12-11-20-14-9-5-2-6-10-14/h1-10H,11-12H2
- Stored Murcko scaffold
- n1nc(SCCOc2ccccc2)n(n1)-c3ccccc3
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.
- 2258798#10379
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.19
- 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 · 1594276