Molecule card · MolClass #16570

3029078

3029078: 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: 16570
InChIKey: JGDUMIBAOOVVLK-UHFFFAOYSA-N
Canonical SMILES: CCC(C)NC(=O)c1cc(on1)C2CC2
Standard InChI: InChI=1S/C11H16N2O2/c1-3-7(2)12-11(14)9-6-10(15-13-9)8-4-5-8/h6-8H,3-5H2,1-2H3,(H,12,14)
Stored Murcko scaffold: n1oc(cc1)C2CC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 208.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.955; 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 · 3029078