Molecule card · MolClass #15962

1912308

1912308: 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: 15962
InChIKey: JYDNRERZHTXTIU-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)n2cc3ccsc3(c2)
Standard InChI: InChI=1S/C14H13NO2S/c1-16-11-3-4-12(13(7-11)17-2)15-8-10-5-6-18-14(10)9-15/h3-9H,1-2H3
Stored Murcko scaffold: s1ccc2cn(cc12)-c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.662; 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 · 1912308