Molecule card · MolClass #18446

2068448

2068448: 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: 18446
InChIKey: LUKVAJGPIIFELH-UHFFFAOYSA-N
Canonical SMILES: C=CCN3c1ccc(cc1SC3(=NC(=O)c2cccs2))S(N)(=O)=O
Standard InChI: InChI=1S/C15H13N3O3S3/c1-2-7-18-11-6-5-10(24(16,20)21)9-13(11)23-15(18)17-14(19)12-4-3-8-22-12/h2-6,8-9H,1,7H2,(H2,16,20,21)
Stored Murcko scaffold: N([CH]c1sccc1)=C2Sc3ccccc3N2

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.

14734718#31194
17514752#50362

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.003; 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 · 2068448