Molecule card · MolClass #21847

3447

3447: 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: 21847
InChIKey: ZAFQXFCKRWUKCR-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN(c1ccccc1)C(=O)c2ccc4c(c2)OC(OCc3ccc(cc3)C(=N)N)C(=O)N4(C)
Standard InChI: InChI=1S/C28H28N4O6/c1-3-36-24(33)16-32(21-7-5-4-6-8-21)26(34)20-13-14-22-23(15-20)38-28(27(35)31(22)2)37-17-18-9-11-19(12-10-18)25(29)30/h4-15,28H,3,16-17H2,1-2H3,(H3,29,30)
Stored Murcko scaffold: [N]([CH]c1ccc2[N][CH]C(Oc2c1)OCc3ccccc3)c4ccccc4

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.

4738#23069

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.404; 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.

Thrombin Molecule Binding
Dataset #14 · 3447