Molecule card · MolClass #20415

1944

1944: 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: 20415
InChIKey: JEEDSFZNOOUNBM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nc(c3CCN(c2ccc(cc2)N(C)C(C)=O)C(=O)c34)C(F)(F)F
Standard InChI: InChI=1S/C23H21F3N4O3/c1-14(31)28(2)15-4-6-16(7-5-15)29-13-12-19-20(22(29)32)30(27-21(19)23(24,25)26)17-8-10-18(33-3)11-9-17/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
1945#20416
3098#21516
3104#21522
4726#23058

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.554; 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 · 1944