Molecule card · MolClass #13421

1179956

1179956: 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: 13421
InChIKey: NWHHEFAJNMOHBK-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccc(cc1)c3csc(Nc2ccc(cc2)Cl)n3)N4CCOCC4
Standard InChI: InChI=1S/C19H18ClN3O3S2/c20-15-3-5-16(6-4-15)21-19-22-18(13-27-19)14-1-7-17(8-2-14)28(24,25)23-9-11-26-12-10-23/h1-8,13H,9-12H2,(H,21,22)
Stored Murcko scaffold: n1c(scc1-c2ccc(SN3CCOCC3)cc2)Nc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.95 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.04; 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.

Xenopus Actin Polymerization
Dataset #12 · 1179956