Molecule card · MolClass #22511

4154

4154: 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: 22511
InChIKey: DMOHNDKXEKUKGV-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C20H19F6N5O2/c1-10(14-7-4-12(19(21,22)23)8-15(14)20(24,25)26)30-16(32)9-29-18(33)31-13-5-2-11(3-6-13)17(27)28/h2-8,10H,9H2,1H3,(H3,27,28)(H,30,32)(H2,29,31,33)
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
3816#22189
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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.784; 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 · 4154