Molecule card · MolClass #17685

3120706

3120706: 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: 17685
InChIKey: PTJAQGZYOACEMS-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)Oc1c(c(C)nn1C(C)(C)C)S(=O)(=O)c2ccccc2
Standard InChI: InChI=1S/C17H22N2O4S/c1-6-14(20)23-16-15(12(2)18-19(16)17(3,4)5)24(21,22)13-10-8-7-9-11-13/h7-11H,6H2,1-5H3
Stored Murcko scaffold: n1cc(Sc2ccccc2)c[nH]1

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.

49671931#33473
24810758#49349
4243356#52190

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.063; 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 · 3120706