Molecule card · MolClass #12787

1597037

1597037: 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: 12787
InChIKey: ARGIMXGPJRDXHY-UHFFFAOYSA-N
Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CNC2CCNc3cc4ccccc4(cc23)
Standard InChI: InChI=1S/C20H17N3O2S/c21-26(24,25)17-7-5-14(6-8-17)13-23-19-9-10-22-20-12-16-4-2-1-3-15(16)11-18(19)20/h1-12H,13H2,(H,22,23)(H2,21,24,25)
Stored Murcko scaffold: n1ccc(NCc2ccccc2)c3cc4ccccc4cc13

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.694; 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 · 1597037