Molecule card · MolClass #15870

1938920

1938920: 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: 15870
InChIKey: GKDXQORFXXONGT-WQRHYEAKSA-N
Canonical SMILES: Cc1ccc(cc1(C))N3N=C(C)C(=CNNC(=O)c2cccc(c2)[N+](=O)[O-])C3(=O)
Standard InChI: InChI=1S/C20H19N5O4/c1-12-7-8-16(9-13(12)2)24-20(27)18(14(3)23-24)11-21-22-19(26)15-5-4-6-17(10-15)25(28)29/h4-11,21H,1-3H3,(H,22,26)/b18-11-
Stored Murcko scaffold: N1=CC(=CNN[CH]c2ccccc2)[CH]N1c3ccccc3

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: 116.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.183; 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 · 1938920