Molecule card · MolClass #16961

1227960

1227960: 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: 16961
InChIKey: OEMQLTMHMGLEAJ-UHFFFAOYSA-N
Canonical SMILES: CSc4nnc(Cc2c(nc(c1ccccc1)s2)c3ccccc3)o4
Standard InChI: InChI=1S/C19H15N3OS2/c1-24-19-22-21-16(23-19)12-15-17(13-8-4-2-5-9-13)20-18(25-15)14-10-6-3-7-11-14/h2-11H,12H2,1H3
Stored Murcko scaffold: n1nc(oc1)Cc2sc(nc2-c3ccccc3)-c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.801; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1227960