Molecule card · MolClass #6258

112022-05-6

112022-05-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6258
InChIKey: LXGUWGAZTOPWGR-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)c2cccc1cc3ccccc3(cc12)
Standard InChI: InChI=1S/C19H20N2O/c1-21(2)11-10-20-19(22)17-9-5-8-16-12-14-6-3-4-7-15(14)13-18(16)17/h3-9,12-13H,10-11H2,1-2H3,(H,20,22)
Stored Murcko scaffold: c1ccc2cc3ccccc3cc2c1

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.

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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: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.812; 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 · 112022-05-6
Ames Categorization
Dataset #6 · 112022-05-6