Molecule card · MolClass #11072

648993

648993: 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: 648993HSP90 PPI Inhibition · compound_name
MolClass ID: 11072
InChIKey: XXOLJLSMYOIFPG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N3CCSC3(c2ccccc2)
Standard InChI: InChI=1S/C16H17NO3S2/c1-20-14-7-9-15(10-8-14)22(18,19)17-11-12-21-16(17)13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3
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
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.241; 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 · 648993