Molecule card · MolClass #16206

1920720

1920720: 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: 16206
InChIKey: QKIXCLDKQMCULU-FSJBWODESA-N
Canonical SMILES: COc4cc(cc(C=Nc1ccc(cc1)c2cn3ccccc3(n2))c4(O))Br
Standard InChI: InChI=1S/C21H16BrN3O2/c1-27-19-11-16(22)10-15(21(19)26)12-23-17-7-5-14(6-8-17)18-13-25-9-3-2-4-20(25)24-18/h2-13,26H,1H3/b23-12+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc(cc2)-c3nc4ccccn4c3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.217; 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 · 1920720