Molecule card · MolClass #23382

5066

5066: 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: 23382
InChIKey: IMIMONQBQNRUDE-UHFFFAOYSA-N
Canonical SMILES: CC=4C=CN(NS(=O)(=O)c1ccc(cc1)c2cc(C)sc2(C))C(=O)C=4(CC(=O)NCc3ccc(N)nc3)
Standard InChI: InChI=1S/C26H27N5O4S2/c1-16-10-11-31(26(33)22(16)13-25(32)29-15-19-4-9-24(27)28-14-19)30-37(34,35)21-7-5-20(6-8-21)23-12-17(2)36-18(23)3/h4-12,14,30H,13,15H2,1-3H3,(H2,27,28)(H,29,32)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CC2=CC=CN([CH]2)NSc3ccc(cc3)-c4cscc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.563; 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 · 5066