Molecule card · MolClass #21742

3336

3336: 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: 21742
InChIKey: WSZSQGHQATUDOF-WASIKGAASA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)NCC=Cc3cc(ccc3(O))C(=N)N
Standard InChI: InChI=1S/C24H28F3N5O2/c1-15(28)32-11-8-19(9-12-32)34-22-7-5-18(14-20(22)24(25,26)27)31-10-2-3-16-13-17(23(29)30)4-6-21(16)33/h2-7,13-14,19,28,31,33H,8-12H2,1H3,(H3,29,30)/b3-2+,28-15?
Stored Murcko scaffold: O(c1ccc(cc1)NCC=Cc2ccccc2)C3CCNCC3

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.

130#18646
137#18653
142#18658
154#18670
169#18685
176#18692
3806#22179
3811#22184

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.418; 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 · 3336