Molecule card · MolClass #12663

1914963

1914963: 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: 12663
InChIKey: SDXUIKQGIBQDPO-UHFFFAOYSA-N
Canonical SMILES: Cc1cc3c(cc1Br)NC(=O)C3(=NNC(=O)c2ccccc2(O))
Standard InChI: InChI=1S/C16H12BrN3O3/c1-8-6-10-12(7-11(8)17)18-16(23)14(10)19-20-15(22)9-4-2-3-5-13(9)21/h2-7,21H,1H3,(H,20,22)(H,18,19,23)
Stored Murcko scaffold: N(N[CH]c1ccccc1)=C2[CH]Nc3ccccc23

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.189 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.72; 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 · 1914963