Molecule card · MolClass #15056

1951039

1951039: 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: 15056
InChIKey: GNFQTVMRGNWZIY-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c2cc(Cn1cnc(n1)[N+](=O)[O-])cs2
Standard InChI: InChI=1S/C9H8N4O3S/c1-6(14)8-2-7(4-17-8)3-12-5-10-9(11-12)13(15)16/h2,4-5H,3H2,1H3
Stored Murcko scaffold: n1cnn(c1)Cc2cscc2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.251 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.668; 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 · 1951039