Molecule card · MolClass #19613

1124

1124: 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: 19613
InChIKey: IZEIMEVQDCNKKC-UHFFFAOYSA-N
Canonical SMILES: CCN(C1CCCCC1)C(=O)c2cc(C)cc(c2)OCCCON=C(N)N
Standard InChI: InChI=1S/C20H32N4O3/c1-3-24(17-8-5-4-6-9-17)19(25)16-12-15(2)13-18(14-16)26-10-7-11-27-23-20(21)22/h12-14,17H,3-11H2,1-2H3,(H4,21,22,23)
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
1107#19596
4015#22376

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 103.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.106; 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 · 1124