Molecule card · MolClass #11193

124432

124432: 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: 124432HSP90 PPI Inhibition · compound_name
MolClass ID: 11193
InChIKey: JMVIGOFRIJJUAW-PWNYCUMCSA-N
Canonical SMILES: OC(=O)C1CC(N1)C(O)=O
Standard InChI: InChI=1S/C5H7NO4/c7-4(8)2-1-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3-/m1/s1
Stored Murcko scaffold: N1CCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 145.114 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.058; 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 · 124432