Molecule card · MolClass #3058

220168-45-6

220168-45-6: 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: 3058
InChIKey: CUYGAWYEFLAINT-UHFFFAOYSA-N
Canonical SMILES: O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C21H16ClNO4/c22-19-13-11-18(12-14-19)21(25)27-23(20(24)17-9-5-2-6-10-17)26-15-16-7-3-1-4-8-16/h1-14H,15H2
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: 381.81 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.62; 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 · 220168-45-6