Molecule card · MolClass #16318

1784022

1784022: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16318
InChIKey: BOGPJCFRHVUZIQ-UHFFFAOYSA-N
Canonical SMILES: Cc2nnc(OCc1cccc(c1)[N+](=O)[O-])c3ccccc23
Standard InChI: InChI=1S/C16H13N3O3/c1-11-14-7-2-3-8-15(14)16(18-17-11)22-10-12-5-4-6-13(9-12)19(20)21/h2-9H,10H2,1H3
Stored Murcko scaffold: n1nc(OCc2ccccc2)c3ccccc3c1

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.987; 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 · 1784022