Molecule card · MolClass #19400

904

904: 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: 19400
InChIKey: VZAGWUFIJOYRPO-VQTJNVASSA-N
Canonical SMILES: NC(Cc1ccccc1)C(=O)N4CCCC4(CC(=O)NCc2cc(ccc2n3cnnn3)Cl)
Standard InChI: InChI=1S/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/t19-,20+/m0/s1
Stored Murcko scaffold: n1ncn(n1)-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.

4975#23295

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 119.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 467.952 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.678; 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 · 904