Structure of molecule 20806

Molecule card · MolClass #20806

2358

2358: 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
20806
InChIKey
DWWIRHAMULCRPA-FTJBHMTQSA-N
Canonical SMILES
CCCCCNC(=O)C(=O)C(CC1CCCCC1)NC(=O)CN(C)C(=O)C(CCCN=C(N)N)NS(=O)(=O)Cc2ccccc2
Standard InChI
InChI=1S/C31H51N7O6S/c1-3-4-11-18-34-29(41)28(40)26(20-23-13-7-5-8-14-23)36-27(39)21-38(2)30(42)25(17-12-19-35-31(32)33)37-45(43,44)22-24-15-9-6-10-16-24/h6,9-10,15-16,23,25-26,37H,3-5,7-8,11-14,17-22H2,1-2H3,(H,34,41)(H,36,39)(H4,32,33,35)/t25-,26+/m1/s1
Stored Murcko scaffold
[N]([CH]CNSCc1ccccc1)C[CH]NCCC2CCCCC2

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
23
CDK 2.12 · 2026-08-19
Topological polar surface area
214.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
649.847 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.187
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 · 2358