Molecule card · MolClass #10092
3236593
3236593: 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
- 3236593HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10092
- InChIKey
- JQFLBWOTCPQTOP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1noc(C)c1S(=O)(=O)N2CCC(CC2)Cc3ccccc3
- Standard InChI
- InChI=1S/C17H22N2O3S/c1-13-17(14(2)22-18-13)23(20,21)19-10-8-16(9-11-19)12-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3
- Stored Murcko scaffold
- n1occ(SN2CCC(Cc3ccccc3)CC2)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.021
- 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 · 3236593