Molecule card · MolClass #20542

2074

2074: 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: 20542
InChIKey: VZUDBSUHPQVQIC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NCC(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O
Standard InChI: InChI=1S/C22H21N5O4S/c23-21(24)15-4-3-5-16(12-15)22(29)26-13-20(28)27-17-10-8-14(9-11-17)18-6-1-2-7-19(18)32(25,30)31/h1-12H,13H2,(H3,23,24)(H,26,29)(H,27,28)(H2,25,30,31)
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.

831#19338
2601#21033
4212#22564

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.174; 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 · 2074