Molecule card · MolClass #17475

3034541

3034541: 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: 17475
InChIKey: HZASDYGLPFQXND-UHFFFAOYSA-N
Canonical SMILES: CCCCn3nc(NS(=O)(=O)c1ccc(C)cc1)c2cc4cccc(C)c4(nc23)
Standard InChI: InChI=1S/C22H24N4O2S/c1-4-5-13-26-22-19(14-17-8-6-7-16(3)20(17)23-22)21(24-26)25-29(27,28)18-11-9-15(2)10-12-18/h6-12,14H,4-5,13H2,1-3H3,(H,24,25)
Stored Murcko scaffold: n1[nH]c2nc3ccccc3cc2c1NSc4ccccc4

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: 3; 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: 85.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.949; 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 · 3034541