Molecule card · MolClass #10532
1263104
1263104: 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
- 1263104HSP90 PPI Inhibition · compound_name
- MolClass ID
- 10532
- InChIKey
- JIBRCHAJBYRFFM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(C)s1)S(=O)(=O)N2CCN(CC2)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C16H19FN2O2S2/c1-12-11-16(13(2)22-12)23(20,21)19-9-7-18(8-10-19)15-5-3-14(17)4-6-15/h3-6,11H,7-10H2,1-2H3
- Stored Murcko scaffold
- s1ccc(SN2CCN(c3ccccc3)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.296
- 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 · 1263104