Molecule card · MolClass #23030

4697

4697: 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: 23030
InChIKey: YDDUXXXBYNOVBK-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc2ccc(cc2)C(=O)Nc4ccc(cc4(C(=O)Nc3ccc(cn3)Cl))Cl
Standard InChI: InChI=1S/C28H28Cl2N4O4/c1-2-38-28(37)20-11-13-34(14-12-20)17-18-3-5-19(6-4-18)26(35)32-24-9-7-21(29)15-23(24)27(36)33-25-10-8-22(30)16-31-25/h3-10,15-16,20H,2,11-14,17H2,1H3,(H,32,35)(H,31,33,36)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4CCCCC4

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.

1608#20082
2965#21384
2970#21389
4554#22894
4701#23034

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.524; 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 · 4697