Molecule card · MolClass #11572

1913337

1913337: 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: 11572
InChIKey: STPBMUYYGGLOOD-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N2CCOCCOCCN(CCOCCOCC2)S(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C26H38N2O8S2/c1-23-3-7-25(8-4-23)37(29,30)27-11-15-33-19-21-35-17-13-28(14-18-36-22-20-34-16-12-27)38(31,32)26-9-5-24(2)6-10-26/h3-10H,11-22H2,1-2H3
Stored Murcko scaffold: O1CCOCCN(Sc2ccccc2)CCOCCOCCN(Sc3ccccc3)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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 570.722 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.38; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913337