Molecule card · MolClass #3777

31383-81-0

31383-81-0: 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: 3777
InChIKey: XEZPSTVEIZNGRR-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cc(ccc1(N))Cc2ccc(N)c(c2)C(=O)OC
Standard InChI: InChI=1S/C17H18N2O4/c1-22-16(20)12-8-10(3-5-14(12)18)7-11-4-6-15(19)13(9-11)17(21)23-2/h3-6,8-9H,7,18-19H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.084; 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 · 31383-81-0
Xenopus Actin Polymerization
Dataset #12 · 1504041