Structure of molecule 21213

Molecule card · MolClass #21213

2785

2785: 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
21213
InChIKey
WAGSVBQORBUSNE-RUZDIDTESA-N
Canonical SMILES
NNC(=N)c1ccc(cc1)CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCCC4
Standard InChI
InChI=1S/C28H34N6O4S/c29-27(33-30)22-11-9-20(10-12-22)17-25(28(36)34-15-5-1-2-6-16-34)32-26(35)19-31-39(37,38)24-14-13-21-7-3-4-8-23(21)18-24/h3-4,7-14,18,25,31H,1-2,5-6,15-17,19,30H2,(H2,29,33)(H,32,35)/t25-/m1/s1
Stored Murcko scaffold
S(NC[CH]NC([CH]N1CCCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
165.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
550.675 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.997
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 · 2785