Molecule card · MolClass #18110

1928504

1928504: 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: 18110
InChIKey: KKKJYPRCZYWBOV-KTKRTIGZSA-N
Canonical SMILES: Cc1cc(C)nc(n1)NS(=O)(=O)c2ccc(cc2)NC=CC(=O)c3cccs3
Standard InChI: InChI=1S/C19H18N4O3S2/c1-13-12-14(2)22-19(21-13)23-28(25,26)16-7-5-15(6-8-16)20-10-9-17(24)18-4-3-11-27-18/h3-12,20H,1-2H3,(H,21,22,23)/b10-9-
Stored Murcko scaffold: n1cccnc1NSc2ccc(cc2)NC=C[CH]c3sccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.508; 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 · 1928504