Molecule card · MolClass #17420

1931402

1931402: 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: 17420
InChIKey: WXNQSFGTGMBZLK-UHFFFAOYSA-N
Canonical SMILES: C=CCNC=C1C(=O)CC(C)(C)CC1(=O)
Standard InChI: InChI=1S/C12H17NO2/c1-4-5-13-8-9-10(14)6-12(2,3)7-11(9)15/h4,8,13H,1,5-7H2,2-3H3
Stored Murcko scaffold: [CH]1[CH]CCC[CH]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.

1931252#15943
24789408#30515
7974749#32016
7974403#43662

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 207.269 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 · 1931402