Molecule card · MolClass #11121
645530
645530: 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
- 645530HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11121
- InChIKey
- GXQLGINPZALWGA-UHFFFAOYSA-N
- Canonical SMILES
- CCC1CCCCN1S(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3cccs3)C4CC4
- Standard InChI
- InChI=1S/C21H28N2O4S3/c1-2-17-6-3-4-14-22(17)29(24,25)20-10-12-21(13-11-20)30(26,27)23(18-8-9-18)16-19-7-5-15-28-19/h5,7,10-13,15,17-18H,2-4,6,8-9,14,16H2,1H3
- Stored Murcko scaffold
- s1cccc1CN(Sc2ccc(SN3CCCCC3)cc2)C4CC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.657 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.195
- 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 · 645530