Molecule card · MolClass #19528

1039

1039: 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: 19528
InChIKey: GCVLSDAEZKCYJT-NRFANRHFSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCCC(NS(=O)(=O)c2ccc3ccccc3(c2))C4(=O)
Standard InChI: InChI=1S/C23H24N4O3S/c24-22(25)19-8-3-5-16(13-19)15-27-12-4-9-21(23(27)28)26-31(29,30)20-11-10-17-6-1-2-7-18(17)14-20/h1-3,5-8,10-11,13-14,21,26H,4,9,12,15H2,(H3,24,25)/t21-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(Cc2ccccc2)CCC1)c3ccc4ccccc4c3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.809; 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 · 1039