Molecule card · MolClass #16232

1972166

1972166: 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: 16232
InChIKey: XGHGLWRKIUQWEN-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(=O)N3c4ccccc4(NC=1CC(C)(C)CC(=O)C=1C3(c2ccc(Br)s2))
Standard InChI: InChI=1S/C23H25BrN2O2S/c1-13(2)22(28)26-16-8-6-5-7-14(16)25-15-11-23(3,4)12-17(27)20(15)21(26)18-9-10-19(24)29-18/h5-10,13,21,25H,11-12H2,1-4H3
Stored Murcko scaffold: [N]1c2ccccc2NC3=C([CH]CCC3)C1c4sccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.826; 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 · 1972166