Molecule card · MolClass #18009

1932788

1932788: 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: 18009
InChIKey: NOKFZWZALYFMLM-MDWZMJQESA-N
Canonical SMILES: O=[N+]([O-])c2ccc(C=NC(NNc1ccccc1)=S)o2
Standard InChI: InChI=1S/C12H10N4O3S/c17-16(18)11-7-6-10(19-11)8-13-12(20)15-14-9-4-2-1-3-5-9/h1-8,14H,(H,15,20)/b13-8+
Stored Murcko scaffold: N([CH]NNc1ccccc1)=Cc2occc2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.917; 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 · 1932788