Structure of molecule 21046

Molecule card · MolClass #21046

2615

2615: 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
21046
InChIKey
ISYOJGORNOWSJJ-PZJWPPBQSA-N
Canonical SMILES
Nc4nc(CNC(=O)C3CCCN3(C(=O)C(N)C(C1CCCCC1)C2CCCCC2))cs4
Standard InChI
InChI=1S/C24H39N5O2S/c25-21(20(16-8-3-1-4-9-16)17-10-5-2-6-11-17)23(31)29-13-7-12-19(29)22(30)27-14-18-15-32-24(26)28-18/h15-17,19-21H,1-14,25H2,(H2,26,28)(H,27,30)/t19-,21+/m0/s1
Stored Murcko scaffold
n1cscc1CN[CH]C2N([CH]CC(C3CCCCC3)C4CCCCC4)CCC2

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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
142.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
461.666 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.387
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 · 2615