Molecule card · MolClass #22547

4194

4194: 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: 22547
InChIKey: LGGSWURRUMPZNN-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(CCCNC(=O)c1ccc(cc1)c2cccc(c2)C(N)=O)c3
Standard InChI: InChI=1S/C24H24N4O3/c25-22(26)19-10-11-21(29)18(14-19)5-2-12-28-24(31)16-8-6-15(7-9-16)17-3-1-4-20(13-17)23(27)30/h1,3-4,6-11,13-14,29H,2,5,12H2,(H3,25,26)(H2,27,30)(H,28,31)
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]NCCCc3ccccc3

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.

353#18866
365#18878
372#18885
420#18933
433#18946
446#18959
597#19107
990#19479
2274#20726
2290#20740
3820#22193
4455#22799
4800#23128

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.684; 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 · 4194