Molecule card · MolClass #10142
3235500
3235500: 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
- 3235500HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10142
- InChIKey
- AWTJVFKJCGRYMN-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C(=Nc1cnc(nc12)Oc3ccccc3)c4cccs4
- Standard InChI
- InChI=1S/C17H12N4O2S/c1-21-15-12(19-14(16(21)22)13-8-5-9-24-13)10-18-17(20-15)23-11-6-3-2-4-7-11/h2-10H,1H3
- Stored Murcko scaffold
- n1cc2nc(cnc2nc1Oc3ccccc3)-c4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.091
- 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 · 3235500