Structure of molecule 21363

Molecule card · MolClass #21363

2944

2944: 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
21363
InChIKey
MVQLNLQIJAXVKK-OAQYLSRUSA-N
Canonical SMILES
O=C1COCCN1c2ccc(cc2)NC(=O)C(NC(=O)c3ccc(Cl)s3)c4ccccc4
Standard InChI
InChI=1S/C23H20ClN3O4S/c24-19-11-10-18(32-19)22(29)26-21(15-4-2-1-3-5-15)23(30)25-16-6-8-17(9-7-16)27-12-13-31-14-20(27)28/h1-11,21H,12-14H2,(H,25,30)(H,26,29)/t21-/m1/s1
Stored Murcko scaffold
O1C[CH]N(c2ccc(cc2)N[CH]C(N[CH]c3sccc3)c4ccccc4)CC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
115.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
469.942 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.717
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 · 2944