Molecule card · MolClass #22816

4472

4472: 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: 22816
InChIKey: AKGIOJYQCZGQAW-UHFFFAOYSA-N
Canonical SMILES: COC(=N)NS(=O)(=O)CC12(CCC(CC1(=O))C2(C)(C))
Standard InChI: InChI=1S/C12H20N2O4S/c1-11(2)8-4-5-12(11,9(15)6-8)7-19(16,17)14-10(13)18-3/h8H,4-7H2,1-3H3,(H2,13,14)
Stored Murcko scaffold: [CH]1CC2CCC1C2

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.

79-92-5#4357
1195-79-5#4501
464-49-3#4915
79-92-5#9052
2063008#17264
1141872#17401
483#18996
7975938#27191
14731512#30466
22413590#32185
22413399#37978
4262257#42175
16953909#42325
4255843#45920
862008#47323

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.572; 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 · 4472