Molecule card · MolClass #13545

1578214

1578214: 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: 13545
InChIKey: MWJXAQQKHTYNRF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)c(C)sc2(NC(=O)c1ccnn1(C))
Standard InChI: InChI=1S/C14H17N3O3S/c1-5-20-14(19)11-8(2)9(3)21-13(11)16-12(18)10-6-7-15-17(10)4/h6-7H,5H2,1-4H3,(H,16,18)
Stored Murcko scaffold: n1ccc([CH]Nc2sccc2)[nH]1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.542; 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 · 1578214