Molecule card · MolClass #18257

1980255

1980255: 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: 18257
InChIKey: LOKBDCJOMPACRA-UHFFFAOYSA-N
Canonical SMILES: CN(C)C3N(N=C2c1ccccc1S(=O)(=O)N23)C(=O)c4ccc(cc4)Br
Standard InChI: InChI=1S/C17H15BrN4O3S/c1-20(2)17-21(16(23)11-7-9-12(18)10-8-11)19-15-13-5-3-4-6-14(13)26(24,25)22(15)17/h3-10,17H,1-2H3
Stored Murcko scaffold: N1=C2c3ccccc3SN2CN1[CH]c4ccccc4

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.

14720789#33280
24802312#41707

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 81.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.48; 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 · 1980255