Molecule card · MolClass #11135
644388
644388: 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
- 644388HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11135
- InChIKey
- XTGDNRAKCFTLPG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c3cnc(NCc2cc(ccc2(O))Cl)n3(C)
- Standard InChI
- InChI=1S/C18H18ClN3O2/c1-22-16(12-4-3-5-15(9-12)24-2)11-21-18(22)20-10-13-8-14(19)6-7-17(13)23/h3-9,11,23H,10H2,1-2H3,(H,20,21)
- Stored Murcko scaffold
- n1cc([nH]c1NCc2ccccc2)-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.
- 24784276#30879
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.808 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.198
- 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 · 644388