Molecule card · MolClass #18757

241

241: 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: 18757
InChIKey: GLFJKCDLOVHCTQ-LBPRGKRZSA-N
Canonical SMILES: COc1cccc(c1)C(C)NC(=O)CNC(=O)Nc2ccc(cc2)C(=N)N
Standard InChI: InChI=1S/C19H23N5O3/c1-12(14-4-3-5-16(10-14)27-2)23-17(25)11-22-19(26)24-15-8-6-13(7-9-15)18(20)21/h3-10,12H,11H2,1-2H3,(H3,20,21)(H,23,25)(H2,22,24,26)/t12-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N[CH]NC[CH]NCc2ccccc2

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.

245#18761
246#18762
258#18774
1112#19601
1125#19614
2244#20696
3816#22189
4154#22511
4449#22794

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.849; 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 · 241