Molecule card · MolClass #32842

24784499

24784499: 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: 24784499Antifungal Pump Inhibitors · compound_name
24784499Mitochondrial Fusion · compound_name
MolClass ID: 32842
InChIKey: UFJGFNHRMPMALC-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(O)nc3cccc4C(=O)c1ccccc1c2c34
Standard InChI: InChI=1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22)
Stored Murcko scaffold: n1ccc2c3ccccc3cc4cccc1c42

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.

712714#10746
1982951#16048
848038#30477
49644536#32085
49677386#32794
7971429#38085
24788160#39275
14723512#51888
Cc1cc2c3ccccc3c(=O)c3ccc(N)c(n1)c32#151002
CNc1cc(c2nc(C)cc3c4ccccc4c(=O)c1c32)S(O)(=O)=O#151003

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.312 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.707; 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.

Antifungal Pump Inhibitors
Dataset #18 · 24784499
Mitochondrial Fusion
Dataset #19 · 24784499