Molecule card · MolClass #19055

545

545: 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: 19055
InChIKey: FZQDWGZAYWAZKG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(CC(=O)C(=O)O)c(c1)OCCNC(=O)C2CCN(CC2)c3ccncc3
Standard InChI: InChI=1S/C23H27N5O5/c24-21(25)17-2-1-16(13-19(29)23(31)32)20(14-17)33-12-9-27-22(30)15-5-10-28(11-6-15)18-3-7-26-8-4-18/h1-4,7-8,14-15H,5-6,9-13H2,(H3,24,25)(H,27,30)(H,31,32)
Stored Murcko scaffold: n1ccc(cc1)N2CCC([CH]NCCOc3ccccc3)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.

492#19004
2248#20700
2347#20795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.223; 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 · 545