Molecule card · MolClass #7337

133-18-6

133-18-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 8615HSP90 PPI Inhibition · compound_name
MolClass ID: 7337
InChIKey: PXWNBAGCFUDYBE-UHFFFAOYSA-N
Canonical SMILES: Nc1ccccc1C(=O)OCCc2ccccc2
Standard InChI: InChI=1S/C15H15NO2/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11,16H2
Stored Murcko scaffold: O([CH]c1ccccc1)CCc2ccccc2

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.

49822247#34463
RH 01881#67916
RH 01876#81174
RH 01877#81175
O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1#151831
O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(Cl)cc1#151832
O=C(OCCc1ccccc1C=C[N+](=O)[O-])c1ccc(F)cc1#151833
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c1ccccc1.OC(=O)C=CC(O)=O#156011

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 52.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 241.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.438; 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.

Toxicity Benchmark
Dataset #5 · 133-18-6
Ames Categorization
Dataset #6 · 133-18-6
HSP90 PPI Inhibition
Dataset #9 · 8615