Molecule card · MolClass #17782

3131872

3131872: 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: 17782
InChIKey: AREWGIRYUHHIQN-SDJAHQOYSA-N
Canonical SMILES: CC2CCC1C(=O)OC(CN=[N+]=[N-])CN1C2c3ccc(cc3)Br
Standard InChI: InChI=1S/C16H19BrN4O2/c1-10-2-7-14-16(22)23-13(8-19-20-18)9-21(14)15(10)11-3-5-12(17)6-4-11/h3-6,10,13-15H,2,7-9H2,1H3/t10-,13+,14+,15-/m1/s1
Stored Murcko scaffold: O1[CH]C2N(CC1)C(c3ccccc3)CCC2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.353; 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 · 3131872