Molecule card · MolClass #19837

1348

1348: 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: 19837
InChIKey: LVNOKAFNSBACSJ-UHFFFAOYSA-N
Canonical SMILES: Cc3ccnc(CNC(=O)CN2C(C)=CN=C(NCC(F)(F)c1ccccn1)C2(=O))c3
Standard InChI: InChI=1S/C21H22F2N6O2/c1-14-6-8-24-16(9-14)11-26-18(30)12-29-15(2)10-27-19(20(29)31)28-13-21(22,23)17-5-3-4-7-25-17/h3-10H,11-13H2,1-2H3,(H,26,30)(H,27,28)
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ncccc2)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.

206#18722
1333#19822
1337#19826
1338#19827
1342#19831
1343#19832
1346#19835
1359#19848
2731#21159
2819#21247
3288#21700
4248#22600
4534#22876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 99.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.994; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1348