Molecule card · MolClass #22111

3725

3725: 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: 22111
InChIKey: GSAIQTLTSQNIDS-DLBZAZTESA-N
Canonical SMILES: NC(C1CCCC1)C(=O)N3CCCC3(C(=O)NCc2cccc(c2)Cl)
Standard InChI: InChI=1S/C19H26ClN3O2/c20-15-8-3-5-13(11-15)12-22-18(24)16-9-4-10-23(16)19(25)17(21)14-6-1-2-7-14/h3,5,8,11,14,16-17H,1-2,4,6-7,9-10,12,21H2,(H,22,24)/t16-,17+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC3CCCC3)CCC2

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.

3720#22106
3721#22107

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.882 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.84; 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 · 3725