Molecule card · MolClass #17055

1938508

1938508: 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: 17055
InChIKey: WHHSBAJTNIGTMZ-RQZCQDPDSA-N
Canonical SMILES: c1ccc(cc1)c4nnc(n4(N=Cc2ccc3OCOc3(c2)))S
Standard InChI: InChI=1S/C16H12N4O2S/c23-16-19-18-15(12-4-2-1-3-5-12)20(16)17-9-11-6-7-13-14(8-11)22-10-21-13/h1-9H,10H2,(H,19,23)/b17-9+
Stored Murcko scaffold: n1nc(-c2ccccc2)n(N=Cc3ccc4OCOc4c3)c1

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: 1; 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: 100.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.498; 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 · 1938508