Molecule card · MolClass #16746

1925983

1925983: 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: 16746
InChIKey: BSTZUZJLMINLJT-UHFFFAOYSA-N
Canonical SMILES: CC=2[N+]([O-])=C(c1ccco1)C(C)(C)[N+]=2([O-])
Standard InChI: InChI=1S/C10H12N2O3/c1-7-11(13)9(8-5-4-6-15-8)10(2,3)12(7)14/h4-6H,1-3H3
Stored Murcko scaffold: o1cccc1C2=[NH+]C=[NH+]C2

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 208.214 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.299; 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 · 1925983