Molecule card · MolClass #24412

4479-0556

4479-0556: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 4479-0556Compound aggregation · compound_name
MolClass ID: 24412
InChIKey: HWTUTDXHWQLDFZ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2(c1cccc(O)c1)
Standard InChI: InChI=1S/C17H19NO5/c1-9-13(16(20)22-3)15(11-6-5-7-12(19)8-11)14(10(2)18-9)17(21)23-4/h5-8,15,18-19H,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2C=CNC=C2

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.007; 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.

Compound aggregation
Dataset #16 · 4479-0556