Molecule card · MolClass #18731

215

215: 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: 18731
InChIKey: ONJMNFUCIIFBMG-UHFFFAOYSA-N
Canonical SMILES: CSc1c(cc(C(=N)N)s1)c2nc(cs2)c3ccc4OCOc4(c3)
Standard InChI: InChI=1S/C16H13N3O2S3/c1-22-16-9(5-13(24-16)14(17)18)15-19-10(6-23-15)8-2-3-11-12(4-8)21-7-20-11/h2-6H,7H2,1H3,(H3,17,18)
Stored Murcko scaffold: n1c(scc1-c2ccc3OCOc3c2)-c4cscc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 163 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.877; 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 · 215