Molecule card · MolClass #18276

3123763

3123763: 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: 18276
InChIKey: MIBOZTONNZYNCQ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N2CCOc1cc(ccc12)S(=O)(=O)N4CCCc3ccccc34
Standard InChI: InChI=1S/C19H20N2O4S/c1-14(22)20-11-12-25-19-13-16(8-9-18(19)20)26(23,24)21-10-4-6-15-5-2-3-7-17(15)21/h2-3,5,7-9,13H,4,6,10-12H2,1H3
Stored Murcko scaffold: [N]1c2ccc(SN3c4ccccc4CCC3)cc2OCC1

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: 75.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.526; 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 · 3123763