Molecule card · MolClass #15071

1985880

1985880: 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: 15071
InChIKey: YASNQFJBYHTGIZ-UHFFFAOYSA-N
Canonical SMILES: CCN1C(=O)c4ccccc4(NC1SCc2nc(O)c3ccccc3(n2))
Standard InChI: InChI=1S/C19H16N4O2S/c1-2-23-18(25)13-8-4-6-10-15(13)21-19(23)26-11-16-20-14-9-5-3-7-12(14)17(24)22-16/h3-10H,2,11H2,1H3,(H,20,22,24)
Stored Murcko scaffold: n1cc2ccccc2nc1CSC3=Nc4ccccc4[CH]N3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.985; 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 · 1985880