Molecule card · MolClass #13373

1393908

1393908: 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: 13373
InChIKey: OKXACNWLZNCDST-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c1CCCCc1sc3(NC(=O)COC(=O)c2ccccc2)
Standard InChI: InChI=1S/C20H21NO5S/c1-2-25-20(24)17-14-10-6-7-11-15(14)27-18(17)21-16(22)12-26-19(23)13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,21,22)
Stored Murcko scaffold: O([CH]c1ccccc1)C[CH]Nc2sc3c(c2)CCCC3

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.

24833534#48939

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.085; 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 · 1393908