Structure of molecule 21433

Molecule card · MolClass #21433

3014

3014: 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
21433
InChIKey
QPUSTJHLRBZMNW-RCSZBHJWSA-N
Canonical SMILES
NC(=N)NCCNC(=O)C1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)C=3C=CC4C(=O)c5ccccc5(C(=O)C4(C=3))
Standard InChI
InChI=1S/C33H38N8O6S/c34-30(35)21-5-3-4-19(16-21)17-27(32(45)41-14-10-20(11-15-41)31(44)38-12-13-39-33(36)37)40-48(46,47)22-8-9-25-26(18-22)29(43)24-7-2-1-6-23(24)28(25)42/h1-9,16,18,20,25-27,40H,10-15,17H2,(H3,34,35)(H,38,44)(H4,36,37,39)/t25?,26?,27-/m0/s1
Stored Murcko scaffold
S(NC([CH]N1CCCCC1)Cc2ccccc2)C=3C=CC4[CH]c5ccccc5[CH]C4C3

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
14
CDK 2.12 · 2026-08-19
Hydrogen bond donors
7
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
249.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
674.772 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.46
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 · 3014