Molecule card · MolClass #15557

2062273

2062273: 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: 15557
InChIKey: IXSXGQYKFGAUOB-UHFFFAOYSA-N
Canonical SMILES: c1cnc2nc(cn2(c1))CSCc3ccco3
Standard InChI: InChI=1S/C12H11N3OS/c1-3-11(16-6-1)9-17-8-10-7-15-5-2-4-13-12(15)14-10/h1-7H,8-9H2
Stored Murcko scaffold: n1cccn2cc(nc12)CSCc3occc3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 245.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.609; 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 · 2062273