Molecule card · MolClass #10018
3241626
3241626: 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
- 3241626HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10018
- InChIKey
- HTZDZRCLILGQEB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c3nc(CS(=O)CC(=O)NCCCN2CCCC2)c(C)o3
- Standard InChI
- InChI=1S/C22H31N3O5S/c1-16-18(24-22(30-16)17-7-8-19(28-2)20(13-17)29-3)14-31(27)15-21(26)23-9-6-12-25-10-4-5-11-25/h7-8,13H,4-6,9-12,14-15H2,1-3H3,(H,23,26)
- Stored Murcko scaffold
- n1c(occ1CSC[CH]NCCCN2CCCC2)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.566 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.256
- 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 · 3241626