Molecule card · MolClass #22902

4562

4562: 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: 22902
InChIKey: USYLUNDCZMJZNF-RBUKOAKNSA-N
Canonical SMILES: NCc3ccc(cc3(CNC(=O)C2CCCN2(C(=O)C(O)c1ccccc1)))Cl
Standard InChI: InChI=1S/C21H24ClN3O3/c22-17-9-8-15(12-23)16(11-17)13-24-20(27)18-7-4-10-25(18)21(28)19(26)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,18-19,26H,4,7,10,12-13,23H2,(H,24,27)/t18-,19+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCCC2[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.

1704#20178
4268#22620
5023#23340

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.887 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.625; 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 · 4562