Molecule card · MolClass #6943

15403-45-9

15403-45-9: 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: 6943
InChIKey: RSSUDYOKPAZOGO-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cc(ccc1(N))c2ccc(N)c(c2)C(=O)OC
Standard InChI: InChI=1S/C16H16N2O4/c1-21-15(19)11-7-9(3-5-13(11)17)10-4-6-14(18)12(8-10)16(20)22-2/h3-8H,17-18H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccccc2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.058; 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 · 15403-45-9
Ames Categorization
Dataset #6 · 15403-45-9