Structure of molecule 23413

Molecule card · MolClass #23413

4042

4042: 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
23413
InChIKey
ZRXFZCQSBYSHSY-UHFFFAOYSA-N
Canonical SMILES
CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCc2c(C)nc(N)s2)
Standard InChI
InChI=1S/C20H23N5O4S2/c1-13-8-9-16(24-31(28,29)12-15-6-4-3-5-7-15)19(27)25(13)11-18(26)22-10-17-14(2)23-20(21)30-17/h3-9,24H,10-12H2,1-2H3,(H2,21,23)(H,22,26)
Stored Murcko scaffold
n1csc(c1)CN[CH]CN2C=CC=C([CH]2)NSCc3ccccc3

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
9
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
171.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
461.561 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.516
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 · 4042