Molecule card · MolClass #4273

220168-43-4

220168-43-4: 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: 4273
InChIKey: FZHCGURHJSRFNE-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3
Standard InChI: InChI=1S/C22H19NO4/c1-17-12-14-20(15-13-17)22(25)27-23(21(24)19-10-6-3-7-11-19)26-16-18-8-4-2-5-9-18/h2-15H,16H2,1H3
Stored Murcko scaffold: O([CH]c1ccccc1)N(OCc2ccccc2)[CH]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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.435; 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 · 220168-43-4