Molecule card · MolClass #23078

4747

4747: 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: 23078
InChIKey: AINWHYADATYRIZ-KGLIPLIRSA-N
Canonical SMILES: NC(=O)CCC(NC(=O)C1CCCN1)C(=O)NCc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C18H26N6O3/c19-15(25)8-7-14(24-18(27)13-2-1-9-22-13)17(26)23-10-11-3-5-12(6-4-11)16(20)21/h3-6,13-14,22H,1-2,7-10H2,(H2,19,25)(H3,20,21)(H,23,26)(H,24,27)/t13-,14+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CN[CH]C2NCCC2

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.

3498#21897

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.63; 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 · 4747