Molecule card · MolClass #11245
3234247
3234247: 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
- 3234247HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11245
- InChIKey
- SJSDZCOSPSTFSK-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C(=Nc1cnc(nc1N3(C2CC2))Oc4cccc(c4)Cl)c5cccs5
- Standard InChI
- InChI=1S/C19H13ClN4O2S/c20-11-3-1-4-13(9-11)26-19-21-10-14-17(23-19)24(12-6-7-12)18(25)16(22-14)15-5-2-8-27-15/h1-5,8-10,12H,6-7H2
- Stored Murcko scaffold
- n1cc2N=C([CH]N(c2nc1Oc3ccccc3)C4CC4)c5sccc5
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.
- 3233575#10315
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.852 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.256
- 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 · 3234247