Molecule card · MolClass #10158
5771861
5771861: 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
- 5771861HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10158
- InChIKey
- UMLSDBMFYOPPOU-LICLKQGHSA-N
- Canonical SMILES
- CCCC=C(CCC)C(NS(=O)(=O)c1ccc(cc1)C(F)(F)F)c2ccccc2
- Standard InChI
- InChI=1S/C22H26F3NO2S/c1-3-5-10-17(9-4-2)21(18-11-7-6-8-12-18)26-29(27,28)20-15-13-19(14-16-20)22(23,24)25/h6-8,10-16,21,26H,3-5,9H2,1-2H3/b17-10+
- Stored Murcko scaffold
- S(NCc1ccccc1)c2ccccc2
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.
- 5771843#10107
- 5771860#10136
- 5771852#10164
- 1507428#13065
- K783-3251#24860
- 17388553#51258
- CD 10742#80400
- CD 10788#80401
- CD 10792#80914
- CD 10814#80915
- SEW 05722#81346
- CC(C)N(Cc1ccc(cc1)N(C)C)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl#154168
- COc1ccc(OC)c(c1)S(=O)(=O)NCc1c(F)cccc1Cl#154396
- Fc1ccc(CNS(=O)(=O)c2cccc(c2)C(F)(F)F)c(F)c1#154425
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.427
- 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 · 5771861