Molecule card · MolClass #19602

1113

1113: 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: 19602
InChIKey: OWYUAWZVZOVGHB-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(c(c2)C(F)(F)F)N3CCOCC3
Standard InChI: InChI=1S/C23H27F3N6O3/c1-14(16-4-7-19(18(12-16)23(24,25)26)32-8-10-35-11-9-32)30-20(33)13-29-22(34)31-17-5-2-15(3-6-17)21(27)28/h2-7,12,14H,8-11,13H2,1H3,(H3,27,28)(H,30,33)(H2,29,31,34)
Stored Murcko scaffold: O1CCN(c2ccc(cc2)CN[CH]CN[CH]Nc3ccccc3)CC1

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.

4228#22580
4995#23312

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 132.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.788; 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 · 1113