Molecule card · MolClass #20696

2244

2244: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20696
InChIKey: ASOAXNORDNMUOF-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)NC(=O)NCC(=O)NCc2cccc(c2)Br
Standard InChI: InChI=1S/C17H18BrN5O2/c18-13-3-1-2-11(8-13)9-21-15(24)10-22-17(25)23-14-6-4-12(5-7-14)16(19)20/h1-8H,9-10H2,(H3,19,20)(H,21,24)(H2,22,23,25)
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
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.261 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.206; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2244