Molecule card · MolClass #17760

1950222

1950222: 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: 17760
InChIKey: OZLYAIZKCVVAKK-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(Cc1noc(n1)c2ccc(cc2)[N+](=O)[O-])
Standard InChI: InChI=1S/C16H13N3O4/c1-22-14-5-3-2-4-12(14)10-15-17-16(23-18-15)11-6-8-13(9-7-11)19(20)21/h2-9H,10H2,1H3
Stored Murcko scaffold: n1oc(nc1Cc2ccccc2)-c3ccccc3

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.

3239541#10104
883703#10639
818488#10673
817371#10675
1950364#17193

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.244; 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 · 1950222