Molecule card · MolClass #4475

131862-22-1

131862-22-1: 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: 4475
InChIKey: CWXUUUREGLBAQA-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)c2cccc1cc(oc12)c3ccccc3
Standard InChI: InChI=1S/C19H20N2O2/c1-21(2)12-11-20-19(22)16-10-6-9-15-13-17(23-18(15)16)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,20,22)
Stored Murcko scaffold: o1c2ccccc2cc1-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.

666220#10804
1952836#13784

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.276; 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 · 131862-22-1