Molecule card · MolClass #22172

3799

3799: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22172
InChIKey: XQALQHQIKKIADV-VWLOTQADSA-N
Canonical SMILES: CNc4ccc(C#CCC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N(C)C3CCCC3)cn4
Standard InChI: InChI=1S/C27H30N4O3S/c1-28-26-17-14-20(19-29-26)8-7-13-25(27(32)31(2)23-11-5-6-12-23)30-35(33,34)24-16-15-21-9-3-4-10-22(21)18-24/h3-4,9-10,14-19,23,25,30H,5-6,11-13H2,1-2H3,(H,28,29)/t25-/m0/s1
Stored Murcko scaffold: C(#CCC([CH][N]C1CCCC1)NSc2ccc3ccccc3c2)c4cnccc4

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.

29#18756
4767#23095

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 99.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.619 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 · 3799