Molecule card · MolClass #10585

1011410

1011410: 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: 1011410HSP90 PPI Inhibition · compound_name
MolClass ID: 10585
InChIKey: PFOPJSHDMUTJTQ-UHFFFAOYSA-N
Canonical SMILES: CCc2c(C)sc(NC(=O)c1ccc(o1)Br)c2(C(=O)OC)
Standard InChI: InChI=1S/C14H14BrNO4S/c1-4-8-7(2)21-13(11(8)14(18)19-3)16-12(17)9-5-6-10(15)20-9/h5-6H,4H2,1-3H3,(H,16,17)
Stored Murcko scaffold: o1cccc1[CH]Nc2sccc2

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.

1012529#10584
BTB 05727#57994

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.235 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.709; 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 · 1011410