Molecule card · MolClass #20546

2078

2078: 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: 20546
InChIKey: ZDORYSNSUJYQQQ-MHZLTWQESA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(CC#Cc2ccc(CN)cc2)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C28H31N3O3S/c1-31(25-10-4-5-11-25)28(32)27(12-6-7-21-13-15-22(20-29)16-14-21)30-35(33,34)26-18-17-23-8-2-3-9-24(23)19-26/h2-3,8-9,13-19,25,27,30H,4-5,10-12,20,29H2,1H3/t27-/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
3184#21601
4435#22780
4771#23099

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.463; 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 · 2078