Molecule card · MolClass #22714

4365

4365: 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: 22714
InChIKey: CCFWKNLIRQRUNI-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n6nc(cc6(C(=O)N4CCc3cc(ccc34)c5ccccc5S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C26H19F3N6O4S/c27-26(28,29)23-13-20(35(32-23)16-6-8-21-18(12-16)24(30)33-39-21)25(36)34-10-9-15-11-14(5-7-19(15)34)17-3-1-2-4-22(17)40(31,37)38/h1-8,11-13H,9-10H2,(H2,30,33)(H2,31,37,38)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]N4c5ccc(cc5CC4)-c6ccccc6

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.

1979#20450
1998#20469
4926#23248

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4; 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 · 4365