Molecule card · MolClass #22189

3816

3816: 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: 22189
InChIKey: RPMBDSNISUTHJR-LBPRGKRZSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccccc2
Standard InChI: InChI=1S/C18H21N5O2/c1-12(13-5-3-2-4-6-13)22-16(24)11-21-18(25)23-15-9-7-14(8-10-15)17(19)20/h2-10,12H,11H2,1H3,(H3,19,20)(H,22,24)(H2,21,23,25)/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.

241#18757
245#18761
246#18762
258#18774
1112#19601
1125#19614
2244#20696
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.934; 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 · 3816