Molecule card · MolClass #19839

1350

1350: 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: 19839
InChIKey: LBLGAOMZMYPAKE-UHFFFAOYSA-N
Canonical SMILES: Cc3ccnc(CNC(=O)CN2C(C)=CN=C(NCC(F)(F)c1ccccc1)C2(=O))c3
Standard InChI: InChI=1S/C22H23F2N5O2/c1-15-8-9-25-18(10-15)12-26-19(30)13-29-16(2)11-27-20(21(29)31)28-14-22(23,24)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,26,30)(H,27,28)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[CH]NCc3ncccc3

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.

1352#19841
1354#19843
2751#21179
2908#21327

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.157; 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 · 1350