Molecule card · MolClass #23112

4784

4784: 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: 23112
InChIKey: URUZCAASSFQCEX-NSCUHMNNSA-N
Canonical SMILES: CC(=O)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)NCC=Cc3cc(ccc3(O))C(=N)N
Standard InChI: InChI=1S/C24H27F3N4O3/c1-15(32)31-11-8-19(9-12-31)34-22-7-5-18(14-20(22)24(25,26)27)30-10-2-3-16-13-17(23(28)29)4-6-21(16)33/h2-7,13-14,19,30,33H,8-12H2,1H3,(H3,28,29)/b3-2+
Stored Murcko scaffold: [N]1CCC(Oc2ccc(cc2)NCC=Cc3ccccc3)CC1

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.

150#18666

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.209; 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 · 4784