Molecule card · MolClass #23058

4726

4726: 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: 23058
InChIKey: IOBGUEKYOXMMMZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nc(c3CCN(c2ccc(cc2)NC(C)=O)C(=O)c34)C(F)(F)F
Standard InChI: InChI=1S/C22H19F3N4O3/c1-13(30)26-14-3-5-15(6-4-14)28-12-11-18-19(21(28)31)29(27-20(18)22(23,24)25)16-7-9-17(32-2)10-8-16/h3-10H,11-12H2,1-2H3,(H,26,30)
Stored Murcko scaffold: n1cc2c([CH]N(c3ccccc3)CC2)n1-c4ccccc4

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.

1939#20410
1944#20415
1945#20416
3098#21516
3104#21522

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.412; 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 · 4726