Molecule card · MolClass #16870

1940125

1940125: 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: 16870
InChIKey: UFBTUSNJAOOYDB-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C3=Nc4ccccc4(Nc2c3(cc(cc2[N+](=O)[O-])[N+](=O)[O-]))
Standard InChI: InChI=1S/C20H14N4O4/c1-12-6-8-13(9-7-12)19-15-10-14(23(25)26)11-18(24(27)28)20(15)22-17-5-3-2-4-16(17)21-19/h2-11,22H,1H3
Stored Murcko scaffold: N=1c2ccccc2Nc3ccccc3C1c4ccccc4

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: 2; 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: 110.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.89; 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 · 1940125