Molecule card · MolClass #21861

3462

3462: 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: 21861
InChIKey: DZCOUWHIWPGGDX-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(=O)N(Cc1ccccc1)c2ccc4c(c2)OC(Cc3ccc(cc3)C(=N)N)C(=O)N4(C)
Standard InChI: InChI=1S/C28H28N4O5/c1-3-36-28(35)27(34)32(17-19-7-5-4-6-8-19)21-13-14-22-23(16-21)37-24(26(33)31(22)2)15-18-9-11-20(12-10-18)25(29)30/h4-14,16,24H,3,15,17H2,1-2H3,(H3,29,30)
Stored Murcko scaffold: [N]1[CH]C(Oc2cc([N]Cc3ccccc3)ccc12)Cc4ccccc4

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.

3458#21857
3459#21858
3523#21922
4101#22460
5061#23377

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.618; 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 · 3462