Molecule card · MolClass #19902

1413

1413: 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: 19902
InChIKey: JHTUMDZXPBZMDQ-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc4ccccc4(c3ccc(cc3)C(=N)N))S(C)(=O)=O
Standard InChI: InChI=1S/C28H33N5O3S/c1-20(29)32-17-15-26(16-18-32)36-25-13-11-24(12-14-25)33(37(2,34)35)19-23-5-3-4-6-27(23)21-7-9-22(10-8-21)28(30)31/h3-14,26,29H,15-19H2,1-2H3,(H3,30,31)
Stored Murcko scaffold: O(c1ccc(cc1)NCc2ccccc2-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.

4879#23204

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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1413