Molecule card · MolClass #10534

3236242

3236242: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 3236242HSP90 PPI Inhibition · compound_name
MolClass ID: 10534
InChIKey: KSDJIBVCBHSLLZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C2N(CCS2)S(=O)(=O)c3cccc(c3)C(F)(F)F
Standard InChI: InChI=1S/C18H18F3NO4S2/c1-25-13-6-7-16(26-2)15(11-13)17-22(8-9-27-17)28(23,24)14-5-3-4-12(10-14)18(19,20)21/h3-7,10-11,17H,8-9H2,1-2H3
Stored Murcko scaffold: S(c1ccccc1)N2CCSC2c3ccccc3

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.

648993#11072
646735#11254
850519#33803
851828#52460
[O-][N+](=O)c1cccc(c1)C1SCCN1S(=O)(=O)c1ccccc1#152435

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.081; 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 · 3236242