Molecule card · MolClass #18701

28

28: 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: 18701
InChIKey: GANBKJDEISWUIT-MHZLTWQESA-N
Canonical SMILES: CNc4ccc(C#CCC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N(C)C3CCCC3)cc4(N)
Standard InChI: InChI=1S/C28H32N4O3S/c1-30-26-17-14-20(18-25(26)29)8-7-13-27(28(33)32(2)23-11-5-6-12-23)31-36(34,35)24-16-15-21-9-3-4-10-22(21)19-24/h3-4,9-10,14-19,23,27,30-31H,5-6,11-13,29H2,1-2H3/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.

31#18715
20#18717
18#18723
2053#20521
2078#20546
3184#21601
4435#22780
4771#23099

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: 504.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.17; 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 · 28