Molecule card · MolClass #23253

4931

4931: 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: 23253
InChIKey: BDEWRWPGOLOTND-UHFFFAOYSA-N
Canonical SMILES: N#Cc2ccc(NCC(F)(F)c1cccc(F)c1)c(F)c2(CC(=O)NCCONC(N)=N)
Standard InChI: InChI=1S/C20H20F4N6O2/c21-14-3-1-2-13(8-14)20(23,24)11-29-16-5-4-12(10-25)15(18(16)22)9-17(31)28-6-7-32-30-19(26)27/h1-5,8,29H,6-7,9,11H2,(H,28,31)(H4,26,27,30)
Stored Murcko scaffold: c1ccc(cc1)NCCc2ccccc2

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.

2010#20481
3154#21572
3155#21573
3160#21578
4059#22419
COc1ccc(CCNc2ccc(cc2N)C(F)(F)F)cc1OC#154180

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: 136.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.993; 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 · 4931