Molecule card · MolClass #19015

503

503: 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: 19015
InChIKey: PXRDJJZBMUIVNM-OAQYLSRUSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC(=O)NC(Cc2ccccc2)C(=O)Nc3ccc(cc3)S(=O)(=O)N=C(N)N
Standard InChI: InChI=1S/C24H26N6O6S2/c1-16-7-11-19(12-8-16)38(35,36)30-24(32)28-21(15-17-5-3-2-4-6-17)22(31)27-18-9-13-20(14-10-18)37(33,34)29-23(25)26/h2-14,21H,15H2,1H3,(H,27,31)(H4,25,26,29)(H2,28,30,32)/t21-/m1/s1
Stored Murcko scaffold: S(N[CH]NC([CH]Nc1ccccc1)Cc2ccccc2)c3ccccc3

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.

516#19028
4804#23132

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 219.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.89; 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 · 503