Molecule card · MolClass #23099

4771

4771: 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: 23099
InChIKey: KGTZAGCAWHYWGV-SANMLTNESA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(CC#Cc2ccc(cc2)NN)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C27H30N4O3S/c1-31(24-10-4-5-11-24)27(32)26(12-6-7-20-13-16-23(29-28)17-14-20)30-35(33,34)25-18-15-21-8-2-3-9-22(21)19-25/h2-3,8-9,13-19,24,26,29-30H,4-5,10-12,28H2,1H3/t26-/m0/s1
Stored Murcko scaffold: C(#CCC([CH][N]C1CCCC1)NSc2ccc3ccccc3c2)c4ccccc4

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.

28#18701
31#18715
20#18717
18#18723
2053#20521
2078#20546
3184#21601
4435#22780

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.095; 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 · 4771