Molecule card · MolClass #13327

1267690

1267690: 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: 13327
InChIKey: QPWXDXKJNJNZFE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(C)NC=1CC(C)(C)CC(=O)C=1C3(c2cc(cs2)Br)
Standard InChI: InChI=1S/C19H22BrNO3S/c1-5-24-18(23)15-10(2)21-12-7-19(3,4)8-13(22)16(12)17(15)14-6-11(20)9-25-14/h6,9,17,21H,5,7-8H2,1-4H3
Stored Murcko scaffold: s1cccc1C2C=CNC3=C2[CH]CCC3

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.

24811536#38966
24811423#40629

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.743; 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 · 1267690