Structure of molecule 21760

Molecule card · MolClass #21760

3355

3355: 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
21760
InChIKey
SZEXFVUBNSFXHR-NRFANRHFSA-N
Canonical SMILES
NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c2ccc(cc2)c3cc[n+]([O-])cc3)C4(=O)
Standard InChI
InChI=1S/C23H23N5O4S/c24-22(25)19-3-1-2-16(14-19)15-27-11-10-21(23(27)29)26-33(31,32)20-6-4-17(5-7-20)18-8-12-28(30)13-9-18/h1-9,12-14,21,26H,10-11,15H2,(H3,24,25)/t21-/m0/s1
Stored Murcko scaffold
S(NC1[CH]N(Cc2ccccc2)CC1)c3ccc(cc3)-c4cc[nH+]cc4

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
151.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
465.527 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.438
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 · 3355