Structure of molecule 21669

Molecule card · MolClass #21669

3255

3255: 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
21669
InChIKey
WFHBDDZOGWJFGY-DEOSSOPVSA-N
Canonical SMILES
CC5(C)(CNc1c(cc(CCNC(N)=O)cc1S(=O)(=O)NC(Cc3nc2ccccc2s3)C(=O)N4CCC(CCF)CC4)C5)
Standard InChI
InChI=1S/C31H41FN6O4S2/c1-31(2)18-22-15-21(8-12-34-30(33)40)16-26(28(22)35-19-31)44(41,42)37-24(17-27-36-23-5-3-4-6-25(23)43-27)29(39)38-13-9-20(7-11-32)10-14-38/h3-6,15-16,20,24,35,37H,7-14,17-19H2,1-2H3,(H3,33,34,40)/t24-/m0/s1
Stored Murcko scaffold
n1c(sc2ccccc12)CC([CH]N3CCCCC3)NSc4cccc5c4NCCC5

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
183.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
644.827 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.5
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 · 3255