Molecule card · MolClass #20416

1945

1945: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20416
InChIKey: OJHOOIOSDPIZFU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nc(c3CCN(c2ccc(cc2)N(C)C)C(=O)c34)C(F)(F)F
Standard InChI: InChI=1S/C22H21F3N4O2/c1-27(2)14-4-6-15(7-5-14)28-13-12-18-19(21(28)30)29(26-20(18)22(23,24)25)16-8-10-17(31-3)11-9-16/h4-11H,12-13H2,1-3H3
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
3098#21516
3104#21522
4726#23058

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.367; 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 · 1945