Molecule card · MolClass #26284

24818450

24818450: 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: 24818450Antifungal Pump Inhibitors · compound_name
24818450Mitochondrial Fusion · compound_name
MolClass ID: 26284
InChIKey: XPXYRWUBLBVPCO-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1c(c(C)cs1)n2ccc(c2)C(=O)C(=O)N(C)C
Standard InChI: InChI=1S/C15H16N2O4S/c1-9-8-22-13(15(20)21-4)11(9)17-6-5-10(7-17)12(18)14(19)16(2)3/h5-8H,1-4H3
Stored Murcko scaffold: s1ccc(c1)-n2cccc2

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.

1911507#15154
1910526#16473
17402563#26052
17411074#26703
26726607#26746
24818206#36802
24822374#39646
17402632#43591

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 320.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.272; 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 · 24818450
Mitochondrial Fusion
Dataset #19 · 24818450