Molecule card · MolClass #13268

1918825

1918825: 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: 13268
InChIKey: REIAGQPEVPXOFV-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(Nc1ccccc1[N+](=O)[O-])C(Br)(Br)Br)c2ccccc2
Standard InChI: InChI=1S/C15H12Br3N3O3/c16-15(17,18)14(20-13(22)10-6-2-1-3-7-10)19-11-8-4-5-9-12(11)21(23)24/h1-9,14,19H,(H,20,22)
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
1917702#13061
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 521.985 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.088; 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 · 1918825