Molecule card · MolClass #20109

1635

1635: 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: 20109
InChIKey: CEGMMABBTNUSIO-UHFFFAOYSA-N
Canonical SMILES: NS(=O)(=O)c4ccccc4(c1ccc(cc1)C(=O)Nc3ccccc3(C(=O)Nc2ccc(cn2)Br))
Standard InChI: InChI=1S/C25H19BrN4O4S/c26-18-13-14-23(28-15-18)30-25(32)20-6-1-3-7-21(20)29-24(31)17-11-9-16(10-12-17)19-5-2-4-8-22(19)35(27,33)34/h1-15H,(H,29,31)(H2,27,33,34)(H,28,30,32)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)-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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.066; 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 · 1635