Molecule card · MolClass #11543

1052670

1052670: 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: 11543
InChIKey: WOBGBOUAUABUFZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(C)c2ccccc2N(C)S(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C22H24N2O4S2/c1-17-9-13-19(14-10-17)29(25,26)23(3)21-7-5-6-8-22(21)24(4)30(27,28)20-15-11-18(2)12-16-20/h5-16H,1-4H3
Stored Murcko scaffold: S(Nc1ccccc1NSc2ccccc2)c3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.874; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1052670