Molecule card · MolClass #21516

3098

3098: 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: 21516
InChIKey: LRJGICFBUGSISP-UHFFFAOYSA-N
Canonical SMILES: CNc1ccc(cc1)N3CCc4c(nn(c2ccc(cc2)OC)c4(C3(=O)))C(F)(F)F
Standard InChI: InChI=1S/C21H19F3N4O2/c1-25-13-3-5-14(6-4-13)27-12-11-17-18(20(27)29)28(26-19(17)21(22,23)24)15-7-9-16(30-2)10-8-15/h3-10,25H,11-12H2,1-2H3
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
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.804; 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 · 3098