Molecule card · MolClass #16618

1948554

1948554: 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: 16618
InChIKey: GODQQDOMVKQCTQ-UHFFFAOYSA-N
Canonical SMILES: CC3C(c1ccccc1)[N+]([O-])C2CCCCCC2[N+]3([O-])
Standard InChI: InChI=1S/C16H18N2O2/c1-12-16(13-8-4-2-5-9-13)18(20)15-11-7-3-6-10-14(15)17(12)19/h2,4-5,8-9H,3,6-7,10-11H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2=C[NH2+]C3=C(CCCCC3)[NH2+]2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.744; 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 · 1948554