Structure of molecule 20864

Molecule card · MolClass #20864

2416

2416: 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
20864
InChIKey
OTQLJNJNLYZVFY-JOTUXTEUSA-N
Canonical SMILES
NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(CCCc1ccc(cc1)[N+](=O)[O-])C(=O)C3(Cc2ccccc2))C(=O)c4nccs4)C5
Standard InChI
InChI=1S/C34H40N8O6S/c35-34(36)40-16-5-9-25(20-40)18-27(31(45)32-37-14-17-49-32)38-29(43)21-41-28(19-24-6-2-1-3-7-24)33(46)39(22-30(41)44)15-4-8-23-10-12-26(13-11-23)42(47)48/h1-3,6-7,10-14,17,25,27-28H,4-5,8-9,15-16,18-22H2,(H3,35,36)(H,38,43)/t25?,27-,28+/m0/s1
Stored Murcko scaffold
n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2Cc3ccccc3)CCCc4ccccc4)CC5CNCCC5

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
224.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
688.799 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.944
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 · 2416