Structure of molecule 21716

Molecule card · MolClass #21716

3306

3306: 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
21716
InChIKey
KYLIQFFMWCKGQT-FCEKVYKBSA-N
Canonical SMILES
CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)C3CCCCC3(C(=O)NC(CCCN=C(N)N)C(=O)C(=O)NCCc2ccccc2)
Standard InChI
InChI=1S/C35H49N7O6/c1-35(2,3)48-34(47)41-42(23-25-15-8-5-9-16-25)32(46)27-18-11-10-17-26(27)30(44)40-28(19-12-21-39-33(36)37)29(43)31(45)38-22-20-24-13-6-4-7-14-24/h4-9,13-16,26-28H,10-12,17-23H2,1-3H3,(H,38,45)(H,40,44)(H,41,47)(H4,36,37,39)/t26-,27-,28+/m1/s1
Stored Murcko scaffold
[N]([CH]C1CCCCC1[CH]NC[CH][CH]NCCc2ccccc2)Cc3ccccc3

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
21
CDK 2.12 · 2026-08-19
Topological polar surface area
198.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
663.808 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.666
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 · 3306