Structure of molecule 21614

Molecule card · MolClass #21614

3197

3197: 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
21614
InChIKey
ZZKGLFBXUGAYQY-NQCNTLBGSA-N
Canonical SMILES
CN(C1CC1)C(=O)C(Cc2ccc(cc2)C(N)NN)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI
InChI=1S/C24H29N5O3S/c1-29(20-11-12-20)24(30)22(14-16-6-8-18(9-7-16)23(25)27-26)28-33(31,32)21-13-10-17-4-2-3-5-19(17)15-21/h2-10,13,15,20,22-23,27-28H,11-12,14,25-26H2,1H3/t22-,23?/m0/s1
Stored Murcko scaffold
[N]([CH]C(NSc1ccc2ccccc2c1)Cc3ccccc3)C4CC4

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
138.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
467.586 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.327
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 · 3197