Molecule card · MolClass #15724

1926220

1926220: 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: 15724
InChIKey: JUMWJHCHHZIWAO-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1ccc(c(c1)Cl)n3ncnc3(c2cccc(c2)Br)
Standard InChI: InChI=1S/C14H8BrClN4O2/c15-10-3-1-2-9(6-10)14-17-8-18-19(14)13-5-4-11(20(21)22)7-12(13)16/h1-8H
Stored Murcko scaffold: n1cnn(-c2ccccc2)c1-c3ccccc3

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.

22402439#30551
49671405#33470

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 73.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.663; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1926220