Molecule card · MolClass #22281

3914

3914: 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: 22281
InChIKey: XARBHAVVGPUFRH-DIMJTDRSSA-N
Canonical SMILES: CS(=O)(=O)NC3=C(CCC1CCCCC1)C=CN(CC(=O)NC2CCCN(C(=N)N)C2(O))C3(=O)
Standard InChI: InChI=1S/C22H36N6O5S/c1-34(32,33)26-19-16(10-9-15-6-3-2-4-7-15)11-13-27(21(19)31)14-18(29)25-17-8-5-12-28(20(17)30)22(23)24/h11,13,15,17,20,26,30H,2-10,12,14H2,1H3,(H3,23,24)(H,25,29)/t17-,20?/m0/s1
Stored Murcko scaffold: C=1[CH]N(C=CC1CCC2CCCCC2)C[CH]NC3CNCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.009; 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 · 3914