Molecule card · MolClass #18637

119

119: 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: 18637
InChIKey: ADQRRYKWKYEEDF-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(Nc1cccc(c1)OCCNc2ccncc2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C19H18ClN3O3S/c20-15-4-6-19(7-5-15)27(24,25)23-17-2-1-3-18(14-17)26-13-12-22-16-8-10-21-11-9-16/h1-11,14,23H,12-13H2,(H,21,22)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(c2)NSc3ccccc3

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.

129#18645
141#18657
3805#22178
3959#22325
4144#22501
4147#22504
4597#22937

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.884 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.458; 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 · 119