Molecule card · MolClass #5360

103124-62-5

103124-62-5: 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: 5360
InChIKey: NUOCMFNNHSVGOL-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(=NNc1ccc(cc1)c2ccc(cc2)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC
Standard InChI: InChI=1S/C26H30N4O8/c1-5-35-23(31)21(24(32)36-6-2)29-27-19-13-9-17(10-14-19)18-11-15-20(16-12-18)28-30-22(25(33)37-7-3)26(34)38-8-4/h9-16,27-28H,5-8H2,1-4H3
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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.868; 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 · 103124-62-5