Molecule card · MolClass #6162

133960-21-1

133960-21-1: 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

MolClass ID: 6162
InChIKey: XHFSOLWMPMKDBC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3oc(NOC(C)=O)c(c1ccccc1)c3(c2ccccc2)
Standard InChI: InChI=1S/C20H17NO5/c1-13(22)26-21-19-17(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)18(25-19)20(23)24-2/h3-12,21H,1-2H3
Stored Murcko scaffold: o1cc(-c2ccccc2)c(c1)-c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.645; 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 · 133960-21-1