Molecule card · MolClass #13178

1598183

1598183: 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: 13178
InChIKey: YOLBUKIMKCWMFK-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cc(ccc1Cl)S(=O)(=O)c2ccc(cc2)Cl)c3cc(cc(c3(O))Br)Cl
Standard InChI: InChI=1S/C19H11BrCl3NO4S/c20-15-8-11(22)7-14(18(15)25)19(26)24-17-9-13(5-6-16(17)23)29(27,28)12-3-1-10(21)2-4-12/h1-9,25H,(H,24,26)
Stored Murcko scaffold: S(c1ccccc1)c2cccc(c2)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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.624 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.304; 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 · 1598183