Molecule card · MolClass #16358

1225763

1225763: 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: 16358
InChIKey: FCJRBRDWOJFBPA-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(CCCC=1CC3C(=O)NC(=O)C3(CC=12))
Standard InChI: InChI=1S/C14H19NO2/c1-14(2)5-3-4-8-6-9-10(7-11(8)14)13(17)15-12(9)16/h9-10H,3-7H2,1-2H3,(H,15,16,17)
Stored Murcko scaffold: [CH]1N[CH]C2CC3=C(CCCC3)CC12

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 233.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.526; 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 · 1225763