Molecule card · MolClass #13229

1303688

1303688: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13229
InChIKey: SJICCMSSBADYFL-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2cc(ccc2(Oc1ccccc1))Cl)c3cc(cc(c3(O))Br)Br
Standard InChI: InChI=1S/C19H12Br2ClNO3/c20-11-8-14(18(24)15(21)9-11)19(25)23-16-10-12(22)6-7-17(16)26-13-4-2-1-3-5-13/h1-10,24H,(H,23,25)
Stored Murcko scaffold: O(c1ccccc1)c2ccccc2N[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.

1182042#13114
17434048#50737
17433846#50778
17387889#51253

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 58.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.526; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1303688