Molecule card · MolClass #22313

3947

3947: 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: 22313
InChIKey: LLNRZRRTDNFXSV-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCNC(=O)Cc1c(F)c(ccc1Cl)NCC(F)(F)c2ccccn2
Standard InChI: InChI=1S/C18H20ClF3N6O2/c19-12-4-5-13(27-10-18(21,22)14-3-1-2-6-25-14)16(20)11(12)9-15(29)26-7-8-30-28-17(23)24/h1-6,27H,7-10H2,(H,26,29)(H4,23,24,28)
Stored Murcko scaffold: n1ccccc1CCNc2ccccc2

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.

1989#20460
2017#20488
2018#20489
2029#20500
2030#20501
2037#20508
2038#20509
3144#21562
4929#23251
47194376#34489
24831674#34585

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.839 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.568; 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 · 3947