Molecule card · MolClass #13061

1917702

1917702: 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: 13061
InChIKey: NREAJZQUFAGURI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(NC(=O)c2ccccc2)C(Br)(Br)Br
Standard InChI: InChI=1S/C16H15Br3N2O/c1-11-7-9-13(10-8-11)20-15(16(17,18)19)21-14(22)12-5-3-2-4-6-12/h2-10,15,20H,1H3,(H,21,22)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCNc2ccccc2

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.

1914838#12634
1918825#13268
1914900#13719

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.014 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.508; 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 · 1917702