Molecule card · MolClass #12662

1245575

1245575: 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: 12662
InChIKey: KHNVFGZAADIYSH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1c(N)sc2C(=O)CCCc12
Standard InChI: InChI=1S/C11H13NO3S/c1-2-15-11(14)8-6-4-3-5-7(13)9(6)16-10(8)12/h2-5,12H2,1H3
Stored Murcko scaffold: s1ccc2c1[CH]CCC2

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.

1915694#15310
22414313#26695

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.716; 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 · 1245575