Molecule card · MolClass #11237
2369627
2369627: 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
- 2369627HSP90 PPI Inhibition · compound_name
- MolClass ID
- 11237
- InChIKey
- NDZYDBLDEGHKTQ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)S(=O)(=O)c1ccc2oc(nc2(c1))SCc3ccc(F)cc3
- Standard InChI
- InChI=1S/C18H19FN2O3S2/c1-3-21(4-2)26(22,23)15-9-10-17-16(11-15)20-18(24-17)25-12-13-5-7-14(19)8-6-13/h5-11H,3-4,12H2,1-2H3
- Stored Murcko scaffold
- n1c(oc2ccccc12)SCc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.499
- 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 · 2369627