Structure of molecule 21510

Molecule card · MolClass #21510

3092

3092: 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
21510
InChIKey
IJUQJZBQSSPTLK-LJAQVGFWSA-N
Canonical SMILES
NCCCCCCCCCCCCN1CCN(CC1)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c3cccc2ccccc23
Standard InChI
InChI=1S/C32H53N7O3S/c33-20-11-7-5-3-1-2-4-6-8-12-22-38-23-25-39(26-24-38)31(40)29(18-14-21-36-32(34)35)37-43(41,42)30-19-13-16-27-15-9-10-17-28(27)30/h9-10,13,15-17,19,29,37H,1-8,11-12,14,18,20-26,33H2,(H4,34,35,36)/t29-/m0/s1
Stored Murcko scaffold
S(NC[CH]N1CCNCC1)c2cccc3ccccc23

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
22
CDK 2.12 · 2026-08-19
Topological polar surface area
166.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
615.876 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.59
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 · 3092