Structure of molecule 21279

Molecule card · MolClass #21279

2855

2855: 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
21279
InChIKey
OWESYYYFYGKROZ-MOPGFXCFSA-N
Canonical SMILES
NC(=N)NCCCC(NC(=O)CN2CCCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C(=O)c3nccs3
Standard InChI
InChI=1S/C24H33N7O5S2/c25-24(26)28-11-6-10-18(21(33)22-27-12-14-37-22)29-20(32)15-31-13-5-4-9-19(23(31)34)30-38(35,36)16-17-7-2-1-3-8-17/h1-3,7-8,12,14,18-19,30H,4-6,9-11,13,15-16H2,(H,29,32)(H4,25,26,28)/t18-,19+/m1/s1
Stored Murcko scaffold
n1ccsc1[CH]CN[CH]CN2[CH]C(NSCc3ccccc3)CCCC2

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
224.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
563.696 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.737
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 · 2855