Molecule card · MolClass #20529

2061

2061: 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: 20529
InChIKey: SAZSSIWQOHGUHM-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)C=3CC(Cn2cccn2)(ON=3)C(=O)Nc4ccc(cn4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C25H22ClN7O4S/c26-19-8-6-16(12-20(19)27)21-13-25(37-32-21,15-33-11-3-10-30-33)24(34)31-23-9-7-17(14-29-23)18-4-1-2-5-22(18)38(28,35)36/h1-12,14H,13,15,27H2,(H2,28,35,36)(H,29,31,34)
Stored Murcko scaffold: N=1OC([CH]Nc2ncc(cc2)-c3ccccc3)(CC1c4ccccc4)Cn5nccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.007 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.952; 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 · 2061