Molecule card · MolClass #13050

1917693

1917693: 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: 13050
InChIKey: JMGPVIBANYWBIS-LVZFUZTISA-N
Canonical SMILES: Cc3ccc(N=C2C(=O)N(C(C)=O)c1cc(c(C)cc12)Br)c(O)c3
Standard InChI: InChI=1S/C18H15BrN2O3/c1-9-4-5-14(16(23)6-9)20-17-12-7-10(2)13(19)8-15(12)21(11(3)22)18(17)24/h4-8,23H,1-3H3/b20-17+
Stored Murcko scaffold: [N]1[CH]C(=Nc2ccccc2)c3ccccc13

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.228 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.13; 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 · 1917693