Molecule card · MolClass #19338

831

831: 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: 19338
InChIKey: XLTZUHSDEFHPPZ-FQEVSTJZSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NC(CCC(=O)O)C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O
Standard InChI: InChI=1S/C25H25N5O6S/c26-23(27)16-4-3-5-17(14-16)24(33)30-20(12-13-22(31)32)25(34)29-18-10-8-15(9-11-18)19-6-1-2-7-21(19)37(28,35)36/h1-11,14,20H,12-13H2,(H3,26,27)(H,29,34)(H,30,33)(H,31,32)(H2,28,35,36)/t20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC[CH]Nc2ccc(cc2)-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.

2074#20542
2601#21033
4212#22564

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 213.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.175; 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 · 831