Molecule card · MolClass #22635

4283

4283: 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: 22635
InChIKey: UTKCTCGKHDGAGU-KRWDZBQOSA-N
Canonical SMILES: NC(=N)NCCCC(NS(=O)(=O)c2cccc1ccccc12)C(=O)N3CCOCC3
Standard InChI: InChI=1S/C20H27N5O4S/c21-20(22)23-10-4-8-17(19(26)25-11-13-29-14-12-25)24-30(27,28)18-9-3-6-15-5-1-2-7-16(15)18/h1-3,5-7,9,17,24H,4,8,10-14H2,(H4,21,22,23)/t17-/m0/s1
Stored Murcko scaffold: O1CCN([CH]CNSc2cccc3ccccc23)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.477; 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 · 4283