Molecule card · MolClass #12939

1916922

1916922: 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: 12939
InChIKey: NYEAOJAAKAVJQG-LGMDPLHJSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NNC(=O)CCN3C(=O)C(=Cc2ccccc2)SC3=S
Standard InChI: InChI=1S/C20H19N3O4S3/c1-14-7-9-16(10-8-14)30(26,27)22-21-18(24)11-12-23-19(25)17(29-20(23)28)13-15-5-3-2-4-6-15/h2-10,13,22H,11-12H2,1H3,(H,21,24)/b17-13-
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)CC[CH]NNSc3ccccc3

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.

1916952#12944

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.651; 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 · 1916922