Molecule card · MolClass #20460

1989

1989: 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: 20460
InChIKey: XAUBSIHTLVRBTE-UHFFFAOYSA-N
Canonical SMILES: CC(C)(CNc1ccc(c(CC(=O)NCCONC(=N)N)c1(F))Cl)c2ccccn2
Standard InChI: InChI=1S/C20H26ClFN6O2/c1-20(2,16-5-3-4-8-25-16)12-27-15-7-6-14(21)13(18(15)22)11-17(29)26-9-10-30-28-19(23)24/h3-8,27H,9-12H2,1-2H3,(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.

2017#20488
2018#20489
2029#20500
2030#20501
2037#20508
2038#20509
3144#21562
3947#22313
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: 436.912 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.737; 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 · 1989