Molecule card · MolClass #22471

4112

4112: 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: 22471
InChIKey: DGZHFDPEZCYIQZ-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NCS(=O)(=O)c1ccccc1)c(O)c3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C24H26N4O4S/c1-16-7-12-21(28-15-33(31,32)19-5-3-2-4-6-19)23(30)20(16)13-22(29)27-14-17-8-10-18(11-9-17)24(25)26/h2-12,28,30H,13-15H2,1H3,(H3,25,26)(H,27,29)
Stored Murcko scaffold: S(c1ccccc1)CNc2cccc(c2)C[CH]NCc3ccccc3

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: 8; 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: 153.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.575; 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 · 4112