Molecule card · MolClass #18158

1477818

1477818: 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: 18158
InChIKey: WDPZMXZZDNSWFY-UHFFFAOYSA-N
Canonical SMILES: CC(=O)n4c1ccccc1c3OC(N)=C(C#N)C(c2cc(ccc2(F))Br)c34
Standard InChI: InChI=1S/C20H13BrFN3O2/c1-10(26)25-16-5-3-2-4-12(16)19-18(25)17(14(9-23)20(24)27-19)13-8-11(21)6-7-15(13)22/h2-8,17H,24H2,1H3
Stored Murcko scaffold: O1C=CC(c2ccccc2)c3[nH]c4ccccc4c13

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.239 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.586; 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 · 1477818