Molecule card · MolClass #23137

4809

4809: 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: 23137
InChIKey: VTMNQCDKDGOLDD-OWOJBTEDSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(C=CCNC(=O)c1ccc(cc1)c2ccc(cc2)C(N)=O)c3
Standard InChI: InChI=1S/C24H22N4O3/c25-22(26)20-11-12-21(29)19(14-20)2-1-13-28-24(31)18-9-5-16(6-10-18)15-3-7-17(8-4-15)23(27)30/h1-12,14,29H,13H2,(H3,25,26)(H2,27,30)(H,28,31)/b2-1+
Stored Murcko scaffold: c1ccc(cc1)C=CCN[CH]c2ccc(cc2)-c3ccccc3

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.

598#19108
608#19118
609#19119
2379#20827
3241#21655

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.77; 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 · 4809