Molecule card · MolClass #17896

1385447

1385447: 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: 17896
InChIKey: ZYFKMXQXXALDPP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3C(=O)NC2(C)(Oc1ccccc1C3(C2(C)))
Standard InChI: InChI=1S/C16H19NO4/c1-4-20-15(19)13-12-9(2)16(3,17-14(13)18)21-11-8-6-5-7-10(11)12/h5-9,12-13H,4H2,1-3H3,(H,17,18)
Stored Murcko scaffold: O1c2ccccc2C3C[CH]NC1C3

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.

844689#36830
CCOC(=O)C1C2CC(C)(NC1=O)Oc1ccccc21#150955

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 64.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.098; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1385447