Molecule card · MolClass #19596

1107

1107: 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: 19596
InChIKey: LKQKSABBYXXIAA-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)C(=O)N(CCCCCC(N)=O)C2CCCCC2)OCCCON=C(N)N
Standard InChI: InChI=1S/C24H39N5O4/c1-18-15-19(17-21(16-18)32-13-8-14-33-28-24(26)27)23(31)29(20-9-4-2-5-10-20)12-7-3-6-11-22(25)30/h15-17,20H,2-14H2,1H3,(H2,25,30)(H4,26,27,28)
Stored Murcko scaffold: [N]([CH]c1ccccc1)C2CCCCC2

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.

1090#19579
1124#19613
4015#22376

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.598 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.569; 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 · 1107