Molecule card · MolClass #19763

1274

1274: 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: 19763
InChIKey: UIIYOBHYKYXEHD-UZMOSDRWSA-N
Canonical SMILES: CC(NC(=O)C(F)(F)F)(C(=O)N1CCC1(C(=O)NC(C=O)CCCN=C(N)N))c2ccccc2
Standard InChI: InChI=1S/C21H27F3N6O4/c1-20(13-6-3-2-4-7-13,29-17(33)21(22,23)24)18(34)30-11-9-15(30)16(32)28-14(12-31)8-5-10-27-19(25)26/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,28,32)(H,29,33)(H4,25,26,27)/t14-,15?,20+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCC2

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.

1299#19788
2685#21114
2756#21184
4872#23197

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.796; 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 · 1274