Molecule card · MolClass #21444

3025

3025: 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: 21444
InChIKey: VWXAJELEKJVKSG-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n6nc(cc6(C(=O)Nc3ccc(cc3(F))c5ccccc5(CN4CCCC4)))C(F)(F)F
Standard InChI: InChI=1S/C29H24F4N6O2/c30-22-13-17(20-6-2-1-5-18(20)16-38-11-3-4-12-38)7-9-23(22)35-28(40)24-15-26(29(31,32)33)36-39(24)19-8-10-25-21(14-19)27(34)37-41-25/h1-2,5-10,13-15H,3-4,11-12,16H2,(H2,34,37)(H,35,40)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-c5ccccc5CN6CCCC6

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.

3391#21794

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 564.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.971; 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 · 3025