Molecule card · MolClass #18723

18

18: 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: 18723
InChIKey: CUARQYDGFXEYMP-NDEPHWFRSA-N
Canonical SMILES: CNc4ccc(C#CCC(NS(=O)(=O)c1ccc2cc(ccc2(c1))OC)C(=O)N(C)C3CCCC3)cc4
Standard InChI: InChI=1S/C29H33N3O4S/c1-30-24-15-11-21(12-16-24)7-6-10-28(29(33)32(2)25-8-4-5-9-25)31-37(34,35)27-18-14-22-19-26(36-3)17-13-23(22)20-27/h11-20,25,28,30-31H,4-5,8-10H2,1-3H3/t28-/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
2053#20521
2078#20546
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.902; 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 · 18