Molecule card · MolClass #18646

130

130: 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: 18646
InChIKey: CRUGEYOXRXIBLR-NSCUHMNNSA-N
Canonical SMILES: CS(=O)(=O)N1CCC(CC1)Oc2ccc(cc2C(F)(F)F)NCC=Cc3cc(ccc3(O))C(=N)N
Standard InChI: InChI=1S/C23H27F3N4O4S/c1-35(32,33)30-11-8-18(9-12-30)34-21-7-5-17(14-19(21)23(24,25)26)29-10-2-3-15-13-16(22(27)28)4-6-20(15)31/h2-7,13-14,18,29,31H,8-12H2,1H3,(H3,27,28)/b3-2+
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.

137#18653
142#18658
154#18670
169#18685
176#18692
3336#21742
3806#22179
3811#22184

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.014; 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 · 130