Molecule card · MolClass #16239

1481575

1481575: 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: 16239
InChIKey: BWLBGNRSXFSEMA-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(NC(=O)C3=C(C)Nc1c(c(N)c(C#N)s1)C3(c2ccco2))
Standard InChI: InChI=1S/C21H18N4O3S/c1-11-16(20(26)25-12-6-3-4-7-13(12)27-2)17(14-8-5-9-28-14)18-19(23)15(10-22)29-21(18)24-11/h3-9,17,24H,23H2,1-2H3,(H,25,26)
Stored Murcko scaffold: o1cccc1C2C([CH]Nc3ccccc3)=CNc4sccc42

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.398; 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 · 1481575