Molecule card · MolClass #20384

1913

1913: 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: 20384
InChIKey: LBXGHYJHILPXSW-UQBPGWFLSA-N
Canonical SMILES: CC(NC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2)C(=O)NCc3cc(ccc3(CN))Cl
Standard InChI: InChI=1S/C27H32ClN5O5S/c1-19(26(34)30-17-22-15-23(28)11-10-21(22)16-29)31-27(35)25(13-12-24-9-5-6-14-33(24)36)32-39(37,38)18-20-7-3-2-4-8-20/h2-11,14-15,19,25,32H,12-13,16-18,29H2,1H3,(H,30,34)(H,31,35)/t19-,25+/m0/s1
Stored Murcko scaffold: S(NC([CH]NC[CH]NCc1ccccc1)CCc2cccc[nH+]2)Cc3ccccc3

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.

1909#20380
1922#20393
1925#20396
3106#21524
3107#21525
3133#21551
3402#21804
4055#22415
4058#22418

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.094 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.918; 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 · 1913