Structure of molecule 20391

Molecule card · MolClass #20391

1920

1920: 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
20391
InChIKey
LEKHODSPIRFKHO-KRWDZBQOSA-N
Canonical SMILES
NC(=N)NCCCC(NS(=O)(=O)c2cccc1ccccc12)C(=O)N3CCNCC3
Standard InChI
InChI=1S/C20H28N6O3S/c21-20(22)24-10-4-8-17(19(27)26-13-11-23-12-14-26)25-30(28,29)18-9-3-6-15-5-1-2-7-16(15)18/h1-3,5-7,9,17,23,25H,4,8,10-14H2,(H4,21,22,24)/t17-/m0/s1
Stored Murcko scaffold
S(NC[CH]N1CCNCC1)c2cccc3ccccc23

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
5
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
148.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.542 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.281
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 · 1920