Molecule card · MolClass #19523

1034

1034: 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: 19523
InChIKey: DSOXJQNFIZXIFQ-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCc2ccccc2(CCN))
Standard InChI: InChI=1S/C24H28N4O4S/c1-18-11-12-22(27-33(31,32)17-19-7-3-2-4-8-19)24(30)28(18)16-23(29)26-15-21-10-6-5-9-20(21)13-14-25/h2-12,27H,13-17,25H2,1H3,(H,26,29)
Stored Murcko scaffold: S(NC1=CC=CN([CH]1)C[CH]NCc2ccccc2)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.

89#18608
86#18748
1021#19510
1022#19511
1028#19517
1052#19541
2318#20767
3238#21652
4160#22515
4224#22576
4509#22851
4950#23270

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.866; 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 · 1034