Molecule card · MolClass #18145

1929689

1929689: 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: 18145
InChIKey: HZYPLFZLATZRCW-XFXZXTDPSA-N
Canonical SMILES: CC2=NOC(=O)C2(=NNc1ccc(cc1)[N+](=O)[O-])
Standard InChI: InChI=1S/C10H8N4O4/c1-6-9(10(15)18-13-6)12-11-7-2-4-8(5-3-7)14(16)17/h2-5,11H,1H3/b12-9-
Stored Murcko scaffold: N=1O[CH]C(=NNc2ccccc2)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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.195 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.491; 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 · 1929689