2680

Structure and identifiers

MolClass ID

21110

InChIKey

FFVKQMAZIJQTGD-UHFFFAOYSA-N

Canonical SMILES

NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccccc3

Standard InChI

InChI=1S/C21H26ClN5O3/c22-17-13-16(14-19(15-17)29-11-4-12-30-25-21(23)24)20(28)27-9-7-26(8-10-27)18-5-2-1-3-6-18/h1-3,5-6,13-15H,4,7-12H2,(H4,23,24,25)

Stored Murcko scaffold

c1ccc(cc1)[CH]N2CCN(c3ccccc3)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.

• 1540890#10498
• 24838690#34566
• 24828830#49009
• 14724758#51877
• 845819#52503
• [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1I#152426
• [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cc(F)c(F)cc1Cl#152478
• [O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)c2ccc(Br)cc2)c(Cl)c1#152540
• CCOc1ccccc1N1CCN(CC1)C(=O)c1ccc(Cl)cc1Cl#152542
• [O-][N+](=O)c1cc(F)c(cc1C)N1CCN(CC1)C(=O)c1cccc(F)c1F#152592
• [O-][N+](=O)c1ccc(cc1C)C(=O)N1CCN(CC1)c1cccc(Cl)c1#152645
• [O-][N+](=O)c1cc(F)c(cc1C)N1CCN(CC1)C(=O)c1ccccc1#153235
• [O-][N+](=O)c1ccc(cc1C)C(=O)N1CCN(CC1)c1cccc(C)c1C#153344

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

5

CDK 2.12 · 2026-08-19

Hydrogen bond donors

3

CDK 2.12 · 2026-08-19

Rotatable bonds

10

CDK 2.12 · 2026-08-19

Topological polar surface area

103.91 Ų

CDK 2.12 · 2026-08-19

Molecular weight

431.917 g/mol

CDK 2.12 · 2026-08-19

XLogP

4.265

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Thrombin Molecule Binding

  Dataset #14 · 2680