Molecule card · MolClass #20984

2551

2551: 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: 20984
InChIKey: GNZXFSYYCDEGJN-LEWJYISDSA-N
Canonical SMILES: NC(Cc1ccccc1)C(=O)N4CCCC4(CC(=O)NCc2cc(ccc2n3cncn3)Cl)
Standard InChI: InChI=1S/C24H27ClN6O2/c25-19-8-9-22(31-16-27-15-29-31)18(12-19)14-28-23(32)13-20-7-4-10-30(20)24(33)21(26)11-17-5-2-1-3-6-17/h1-3,5-6,8-9,12,15-16,20-21H,4,7,10-11,13-14,26H2,(H,28,32)/t20-,21+/m0/s1
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2CN[CH]CC3N([CH]CCc4ccccc4)CCC3

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.

869#19373

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.964 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.208; 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 · 2551