Molecule card · MolClass #17451

1951818

1951818: 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: 17451
InChIKey: IVJGWYRGBBZQDE-DJKKODMXSA-N
Canonical SMILES: COc3cc(cc(C=NN(C)C1=NS(=O)(=O)c2cc(ccc12)[N+](=O)[O-])c3(OC))Br
Standard InChI: InChI=1S/C17H15BrN4O6S/c1-21(19-9-10-6-11(18)7-14(27-2)16(10)28-3)17-13-5-4-12(22(23)24)8-15(13)29(25,26)20-17/h4-9H,1-3H3/b19-9+
Stored Murcko scaffold: n1sc2ccccc2c1NN=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.

1933042#17898
24823596#47092

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.294 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.711; 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 · 1951818