Molecule card · MolClass #16959

1934873

1934873: 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: 16959
InChIKey: BSTNDTFEBXYPQF-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2ncc(Cc1cccc(c1)[N+](=O)[O-])s2)c3ccc(cc3)Br
Standard InChI: InChI=1S/C17H12BrN3O3S/c18-13-6-4-12(5-7-13)16(22)20-17-19-10-15(25-17)9-11-2-1-3-14(8-11)21(23)24/h1-8,10H,9H2,(H,19,20,22)
Stored Murcko scaffold: n1cc(sc1N[CH]c2ccccc2)Cc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.281; 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 · 1934873