Molecule card · MolClass #13088

1440954

1440954: 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: 13088
InChIKey: HGLLDOSKHNEXEP-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccc(cc1)c3csc(Nc2ccc(cc2)Cl)n3)N4CCCCC4
Standard InChI: InChI=1S/C20H20ClN3O2S2/c21-16-6-8-17(9-7-16)22-20-23-19(14-27-20)15-4-10-18(11-5-15)28(25,26)24-12-2-1-3-13-24/h4-11,14H,1-3,12-13H2,(H,22,23)
Stored Murcko scaffold: n1c(scc1-c2ccc(SN3CCCCC3)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: 4; 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: 98.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.978 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.304; 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.

Xenopus Actin Polymerization
Dataset #12 · 1440954