Molecule card · MolClass #13570

1404067

1404067: 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: 13570
InChIKey: IDWYQNYTBHPNOX-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)c(C)sc2(NC(=O)c1nn(C)cc1Br)
Standard InChI: InChI=1S/C14H16BrN3O3S/c1-5-21-14(20)10-7(2)8(3)22-13(10)16-12(19)11-9(15)6-18(4)17-11/h6H,5H2,1-4H3,(H,16,19)
Stored Murcko scaffold: n1[nH]ccc1[CH]Nc2sccc2

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: 386.265 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.555; 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 · 1404067