Molecule card · MolClass #11433

1952037

1952037: 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: 11433
InChIKey: HBCPBWILKZBXFQ-RQOWECAXSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N2CCOC(=O)CCC=CCO2
Standard InChI: InChI=1S/C15H19NO5S/c1-13-6-8-14(9-7-13)22(18,19)16-10-12-20-15(17)5-3-2-4-11-21-16/h2,4,6-9H,3,5,10-12H2,1H3/b4-2-
Stored Murcko scaffold: O1[CH]CCC=CCON(Sc2ccccc2)CC1

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.396; 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 · 1952037