Molecule card · MolClass #24334

1630-0753

1630-0753: 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

Imported compound names: 1630-0753Compound aggregation · compound_name
MolClass ID: 24334
InChIKey: JPXPPUOCSLMCHK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2=C(C)NC(C)=C(C(=O)O)C2(c1cccc(c1)[N+](=O)[O-])
Standard InChI: InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)
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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 118.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.984; 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.

Compound aggregation
Dataset #16 · 1630-0753