Molecule card · MolClass #17523

1916784

1916784: 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: 17523
InChIKey: XCZKQGINBGGZBC-UHFFFAOYSA-N
Canonical SMILES: CC(C)=NOc2nc(NC(=O)NS(=O)(=O)c1ccccc1Cl)nc(n2)N(C)C
Standard InChI: InChI=1S/C15H18ClN7O4S/c1-9(2)21-27-15-19-12(17-13(20-15)23(3)4)18-14(24)22-28(25,26)11-8-6-5-7-10(11)16/h5-8H,1-4H3,(H2,17,18,19,20,22,24)
Stored Murcko scaffold: n1cnc(nc1)N[CH]NSc2ccccc2

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.

24790831#45080

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.868 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.28; 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 · 1916784