Molecule card · MolClass #16453

3033305

3033305: 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: 16453
InChIKey: UULLWBFSNGHWLB-UHFFFAOYSA-N
Canonical SMILES: CC2CCCC(NC(=O)Nc1cccs1)C2(C)
Standard InChI: InChI=1S/C13H20N2OS/c1-9-5-3-6-11(10(9)2)14-13(16)15-12-7-4-8-17-12/h4,7-11H,3,5-6H2,1-2H3,(H2,14,15,16)
Stored Murcko scaffold: s1cccc1N[CH]NC2CCCCC2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.379; 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 · 3033305