Molecule card · MolClass #22991

4657

4657: 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: 22991
InChIKey: WQWOHPVWTNJMHH-QFIPXVFZSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c2ccc(cc2)c3ccccc3)C4(=O)
Standard InChI: InChI=1S/C24H24N4O3S/c25-23(26)20-8-4-5-17(15-20)16-28-14-13-22(24(28)29)27-32(30,31)21-11-9-19(10-12-21)18-6-2-1-3-7-18/h1-12,15,22,27H,13-14,16H2,(H3,25,26)/t22-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(Cc2ccccc2)CC1)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.

1053#19542
1071#19560
2657#21087

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.125; 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 · 4657