Molecule card · MolClass #20278

1804

1804: 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: 20278
InChIKey: ZIXQCORQLAYMBC-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCCCc2cnc(N)s2)
Standard InChI: InChI=1S/C21H25N5O4S2/c1-15-9-10-18(25-32(29,30)14-16-6-3-2-4-7-16)20(28)26(15)13-19(27)23-11-5-8-17-12-24-21(22)31-17/h2-4,6-7,9-10,12,25H,5,8,11,13-14H2,1H3,(H2,22,24)(H,23,27)
Stored Murcko scaffold: n1csc(c1)CCCN[CH]CN2C=CC=C([CH]2)NSCc3ccccc3

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: 9; 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: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.482; 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 · 1804