Molecule card · MolClass #13407

1919925

1919925: 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: 13407
InChIKey: HIKRZJFCJGBFDE-LZYBPNLTSA-N
Canonical SMILES: O=[N+]([O-])c1cc(ccc1Br)C=Nc3nc2ccccc2s3
Standard InChI: InChI=1S/C14H8BrN3O2S/c15-10-6-5-9(7-12(10)18(19)20)8-16-14-17-11-3-1-2-4-13(11)21-14/h1-8H/b16-8+
Stored Murcko scaffold: N(=Cc1ccccc1)c2nc3ccccc3s2

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.

1935700#17752
ZINC01090670#23687
[O-][N+](=O)c1cc(Br)c(O)c(C=Nc2sc3cc(Br)ccc3n2)c1#152323

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.202 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.265; 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 · 1919925