Molecule card · MolClass #10463
2059324
2059324: 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
- 2059324HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10463
- InChIKey
- GYUBMYDXGKDAHS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2ncnc1c3ccccc3(oc12))OCc4ccccc4
- Standard InChI
- InChI=1S/C19H14N2O3S/c22-16(23-10-13-6-2-1-3-7-13)11-25-19-18-17(20-12-21-19)14-8-4-5-9-15(14)24-18/h1-9,12H,10-11H2
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1SC[CH]OCc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.196
- 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 · 2059324