Molecule card · MolClass #22341

3976

3976: 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: 22341
InChIKey: CRTLSSIDGMDXJH-SKCDSABHSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC(=O)NC(Cc2ccccc2)C(=O)N4CCCC4(C(=O)Nc3ccc(cc3)S(=O)(=O)N=C(N)N)
Standard InChI: InChI=1S/C29H33N7O7S2/c1-19-9-13-22(14-10-19)45(42,43)35-29(39)33-24(18-20-6-3-2-4-7-20)27(38)36-17-5-8-25(36)26(37)32-21-11-15-23(16-12-21)44(40,41)34-28(30)31/h2-4,6-7,9-16,24-25H,5,8,17-18H2,1H3,(H,32,37)(H4,30,31,34)(H2,33,35,39)/t24-,25?/m0/s1
Stored Murcko scaffold: S(N[CH]NC([CH]N1CCCC1[CH]Nc2ccccc2)Cc3ccccc3)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.

501#19013
2330#20779

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 239.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 655.748 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.813; 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 · 3976