Molecule card · MolClass #20820

2372

2372: 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: 20820
InChIKey: MIGYGQICECQJBG-UHFFFAOYSA-N
Canonical SMILES: NCc1ccc(cc1)CNC(=O)CCCC(=O)NCc2ccc(cc2)CNC(=O)CCCC(=O)NCc3ccc(CN)cc3
Standard InChI: InChI=1S/C34H44N6O4/c35-19-25-7-11-27(12-8-25)21-37-31(41)3-1-5-33(43)39-23-29-15-17-30(18-16-29)24-40-34(44)6-2-4-32(42)38-22-28-13-9-26(20-36)10-14-28/h7-18H,1-6,19-24,35-36H2,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CCC[CH]NCc2ccc(cc2)CN[CH]CCC[CH]NCc3ccccc3

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.

4816#23144

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 600.752 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.518; 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 · 2372