Molecule card · MolClass #20817

2369

2369: 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: 20817
InChIKey: ZXFSKXCFLAMEGU-WMPKNSHKSA-N
Canonical SMILES: NCCCNC(=O)N1CCN(CC1)C(=O)OC2CCCC(CCC2)OC(=O)N3CCN(CC3)C(=O)NCc4ccc(cc4)NC(=N)N
Standard InChI: InChI=1S/C31H50N10O6/c32-12-3-13-35-28(42)38-14-18-40(19-15-38)30(44)46-25-4-1-6-26(7-2-5-25)47-31(45)41-20-16-39(17-21-41)29(43)36-22-23-8-10-24(11-9-23)37-27(33)34/h8-11,25-26H,1-7,12-22,32H2,(H,35,42)(H,36,43)(H4,33,34,37)/t25-,26+
Stored Murcko scaffold: [N]1CCN([CH]OC2CCCC(O[CH]N3CCN([CH]NCc4ccccc4)CC3)CCC2)CC1

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.

328#18842
683#19193

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 658.793 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.645; 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 · 2369