Molecule card · MolClass #2372

I

I: 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: ICompound accumulation in C. elegans · compound_name
MolClass ID: 2372
InChIKey: HGYFEULCVACRRI-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=C(C)NC(C)=C(C(=O)OCC)C2(c1ccc(cc1)[N+](=O)[O-])
Standard InChI: InChI=1S/C19H22N2O6/c1-5-26-18(22)15-11(3)20-12(4)16(19(23)27-6-2)17(15)13-7-9-14(10-8-13)21(24)25/h7-10,17,20H,5-6H2,1-4H3
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.151; 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 accumulation in C. elegans
Dataset #4 · -5.87007464307577