Molecule card · MolClass #23184

4859

4859: 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: 23184
InChIKey: UIFFGJRELUIVDZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)Nc3ccc(c1cccc(N)c1)c(CC(=O)NCc2ccc(cc2)C(=N)N)c3(F)
Standard InChI: InChI=1S/C25H28FN5O/c1-15(2)31-22-11-10-20(18-4-3-5-19(27)12-18)21(24(22)26)13-23(32)30-14-16-6-8-17(9-7-16)25(28)29/h3-12,15,31H,13-14,27H2,1-2H3,(H3,28,29)(H,30,32)
Stored Murcko scaffold: c1ccc(cc1)-c2ccccc2C[CH]NCc3ccccc3

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.

2678#21108
3219#21633
4235#22587

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 117.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.372; 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 · 4859