Molecule card · MolClass #12805

1915762

1915762: 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: 12805
InChIKey: IRQHXAWMTDZJGM-LPYMAVHISA-N
Canonical SMILES: Oc4ccc1ccccc1c4(C=Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)
Standard InChI: InChI=1S/C20H15N3O3S2/c24-19-10-5-14-3-1-2-4-17(14)18(19)13-22-15-6-8-16(9-7-15)28(25,26)23-20-21-11-12-27-20/h1-13,24H,(H,21,23)/b22-13+
Stored Murcko scaffold: n1ccsc1NSc2ccc(N=Cc3cccc4ccccc34)cc2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.528; 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 · 1915762