Molecule card · MolClass #11254

646735

646735: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 646735HSP90 PPI Inhibition · compound_name
MolClass ID: 11254
InChIKey: IANULKJFHGLGOX-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1C2N(CCS2)S(=O)(=O)c3cccc(c3)C(F)(F)F
Standard InChI: InChI=1S/C17H16F3NO3S2/c1-24-15-8-3-2-7-14(15)16-21(9-10-25-16)26(22,23)13-6-4-5-12(11-13)17(18,19)20/h2-8,11,16H,9-10H2,1H3
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.

3236242#10534
648993#11072
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.166; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 646735