Molecule card · MolClass #19921

1432

1432: 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: 19921
InChIKey: OUOZXPKTQRWQGD-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc(cc3)c4cccc(c4)C(=N)N)S(C)(=O)=O
Standard InChI: InChI=1S/C28H33N5O3S/c1-20(29)32-16-14-27(15-17-32)36-26-12-10-25(11-13-26)33(37(2,34)35)19-21-6-8-22(9-7-21)23-4-3-5-24(18-23)28(30)31/h3-13,18,27,29H,14-17,19H2,1-2H3,(H3,30,31)
Stored Murcko scaffold: O(c1ccc(cc1)NCc2ccc(cc2)-c3ccccc3)C4CCNCC4

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: 7; 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: 131.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.66 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.394; 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 · 1432