Molecule card · MolClass #2557

112022-06-7

112022-06-7: 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: 2557
InChIKey: ZAGSATOZMNXKMU-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3(C(=O)c12)
Standard InChI: InChI=1S/C19H18N2O3/c1-21(2)11-10-20-19(24)15-9-5-8-14-16(15)18(23)13-7-4-3-6-12(13)17(14)22/h3-9H,10-11H2,1-2H3,(H,20,24)
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: 5; 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: 66.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.366; 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 · 112022-06-7
Ames Categorization
Dataset #6 · 112022-06-7