Molecule card · MolClass #13485

1208107

1208107: 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: 13485
InChIKey: FKXCMEYVEAULGJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c1cccc(O)c1sc3(NC(=O)c2ccccc2)
Standard InChI: InChI=1S/C18H15NO4S/c1-2-23-18(22)14-12-9-6-10-13(20)15(12)24-17(14)19-16(21)11-7-4-3-5-8-11/h3-10,20H,2H2,1H3,(H,19,21)
Stored Murcko scaffold: s1c(cc2ccccc12)N[CH]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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.981; 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 · 1208107