Structure of molecule 28182

Molecule card · MolClass #28182

24785522

24785522: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24785522Antifungal Pump Inhibitors · compound_name
24785522Mitochondrial Fusion · compound_name
MolClass ID
28182
InChIKey
DFULYZJELLWHNP-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)NC(C)N2C(=O)C3C1C=CC(C1)C3(C2(=O))
Standard InChI
InChI=1S/C14H18N2O4/c1-3-20-14(19)15-7(2)16-12(17)10-8-4-5-9(6-8)11(10)13(16)18/h4-5,7-11H,3,6H2,1-2H3,(H,15,19)
Stored Murcko scaffold
[N]1[CH]C2C3C=CC(C3)C2[CH]1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
75.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
278.304 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.688
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 24785522

  • Mitochondrial Fusion

    Dataset #19 · 24785522