Molecule card · MolClass #34843

22411839

22411839: 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: 22411839Antifungal Pump Inhibitors · compound_name
22411839Mitochondrial Fusion · compound_name
MolClass ID: 34843
InChIKey: AIYSQKGEDLDAON-UHFFFAOYSA-N
Canonical SMILES: COc2ccccc2(C(=O)N(NC(=O)Oc1ccccc1)C(C)(C)C)
Standard InChI: InChI=1S/C19H22N2O4/c1-19(2,3)21(17(22)15-12-8-9-13-16(15)24-4)20-18(23)25-14-10-6-5-7-11-14/h5-13H,1-4H3,(H,20,23)
Stored Murcko scaffold: [N]([CH]c1ccccc1)N[CH]Oc2ccccc2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 67.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.39 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.

Antifungal Pump Inhibitors
Dataset #18 · 22411839
Mitochondrial Fusion
Dataset #19 · 22411839