Molecule card · MolClass #20500

2029

2029: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20500
InChIKey: JHSKBUNKGPCMBL-UHFFFAOYSA-N
Canonical SMILES: Cc1cccnc1C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2(F)
Standard InChI: InChI=1S/C20H22F3N7O2/c1-12-3-2-6-28-18(12)20(22,23)11-29-15-5-4-13(10-24)14(17(15)21)9-16(31)27-7-8-32-30-19(25)26/h2-6,29H,7-9,11H2,1H3,(H,27,31)(H4,25,26,30)
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
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: 7; 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: 148.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.895; 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 · 2029