Molecule card · MolClass #21448

3029

3029: 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: 21448
InChIKey: HENQDYITXADQME-CXAGYDPISA-N
Canonical SMILES: CC(NC(=O)C(CC1CCCCC1)NCC(=O)O)C(=O)NCc2ccc(nc2)C(=N)N
Standard InChI: InChI=1S/C21H32N6O4/c1-13(20(30)26-11-15-7-8-16(19(22)23)24-10-15)27-21(31)17(25-12-18(28)29)9-14-5-3-2-4-6-14/h7-8,10,13-14,17,25H,2-6,9,11-12H2,1H3,(H3,22,23)(H,26,30)(H,27,31)(H,28,29)/t13-,17-/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN[CH]CCC2CCCCC2

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.

1819#20293
1846#20320

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.605; 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 · 3029