Molecule card · MolClass #23197

4872

4872: 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: 23197
InChIKey: JENYGWQXHGTKSF-VTBIZFIGSA-N
Canonical SMILES: CCC(NC(=O)C(F)(F)F)(C(=O)N1CCC1(C(=O)NC(C=O)CCCN=C(N)N))c2ccccc2
Standard InChI: InChI=1S/C22H29F3N6O4/c1-2-21(14-7-4-3-5-8-14,30-18(34)22(23,24)25)19(35)31-12-10-16(31)17(33)29-15(13-32)9-6-11-28-20(26)27/h3-5,7-8,13,15-16H,2,6,9-12H2,1H3,(H,29,33)(H,30,34)(H4,26,27,28)/t15-,16?,21+/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.

1274#19763
1299#19788
2685#21114
2756#21184

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.154; 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 · 4872