Molecule card · MolClass #22569

4217

4217: 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: 22569
InChIKey: LFIGHRNZFXNOEV-VJFUWPCTSA-N
Canonical SMILES: NC(=N)NCCCC(C=O)NC(=O)C3CCCN3(C(=O)C1CCc2ccccc2(N1))
Standard InChI: InChI=1S/C21H30N6O3/c22-21(23)24-11-3-6-15(13-28)25-19(29)18-8-4-12-27(18)20(30)17-10-9-14-5-1-2-7-16(14)26-17/h1-2,5,7,13,15,17-18,26H,3-4,6,8-12H2,(H,25,29)(H4,22,23,24)/t15?,17?,18-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)NC([CH]N3CCCC3)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.292; 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 · 4217