Molecule card · MolClass #10415
2158935
2158935: 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
- 2158935HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10415
- InChIKey
- KIPGIIOBSFDHGV-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c4nnc(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3)o4
- Standard InChI
- InChI=1S/C20H20N4O6S/c1-28-16-4-2-3-15(13-16)19-22-23-20(30-19)21-18(25)14-5-7-17(8-6-14)31(26,27)24-9-11-29-12-10-24/h2-8,13H,9-12H2,1H3,(H,21,23,25)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2ccc(SN3CCOCC3)cc2)-c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.958
- 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 · 2158935