Molecule card · MolClass #20508

2037

2037: 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: 20508
InChIKey: PHNFOCOXXDNXLI-UHFFFAOYSA-N
Canonical SMILES: CN(OCCNC(=O)Cc2c(C#N)ccc(NCC(F)(F)c1ccccn1)c2(F))C(=N)N
Standard InChI: InChI=1S/C20H22F3N7O2/c1-30(19(25)26)32-9-8-28-17(31)10-14-13(11-24)5-6-15(18(14)21)29-12-20(22,23)16-4-2-3-7-27-16/h2-7,29H,8-10,12H2,1H3,(H3,25,26)(H,28,31)
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
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.074; 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 · 2037