Molecule card · MolClass #23204

4879

4879: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 23204
InChIKey: SAJZWUHSNFZVPD-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc4ccccc4(c3cccc(c3)C(=N)N))S(C)(=O)=O
Standard InChI: InChI=1S/C28H33N5O3S/c1-20(29)32-16-14-26(15-17-32)36-25-12-10-24(11-13-25)33(37(2,34)35)19-23-6-3-4-9-27(23)21-7-5-8-22(18-21)28(30)31/h3-13,18,26,29H,14-17,19H2,1-2H3,(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.

1413#19902

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 · 4879