Molecule card · MolClass #16866

1934326

1934326: 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: 16866
InChIKey: GAIDPETYEYWZET-ZVBGSRNCSA-N
Canonical SMILES: CCN2CC(C(=O)O)C(=O)c1cc(F)c(cc12)NN=Cc3ccccc3[N+](=O)[O-]
Standard InChI: InChI=1S/C19H15FN4O5/c1-2-23-10-13(19(26)27)18(25)12-7-14(20)15(8-17(12)23)22-21-9-11-5-3-4-6-16(11)24(28)29/h3-10,22H,2H2,1H3,(H,26,27)/b21-9+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ccc3[CH]C=CNc3c2

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: 6; 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: 121.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.833; 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 · 1934326