Molecule card · MolClass #11169

307235

307235: 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: 307235HSP90 PPI Inhibition · compound_name
MolClass ID: 11169
InChIKey: BRQVDITYGYFMBF-UHFFFAOYSA-N
Canonical SMILES: COc2ccccc2(C(=O)Nc1ccccc1SC)
Standard InChI: InChI=1S/C15H15NO2S/c1-18-13-9-5-3-7-11(13)15(17)16-12-8-4-6-10-14(12)19-2/h3-10H,1-2H3,(H,16,17)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccccc2

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.

LOPAC 01055#729
LOPAC 01083#794
24938-64-5#3104
2277-92-1#3269
87-10-5#6716
97-32-5#7733
756059#10716
650638#11046
1913217#11350
1774507#11361
1774502#11363
1774503#11371
1867038#11388
1315790#11408
1048033#11505
1409129#11541
525#11946
1409588#12464
1491311#12669
1122972#12814

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.65; 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 · 307235