Molecule card · MolClass #31306

22412793

22412793: 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: 22412793Antifungal Pump Inhibitors · compound_name
22412793Mitochondrial Fusion · compound_name
MolClass ID: 31306
InChIKey: MFAQKJBSMLLXPX-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C1=CC(=O)c2c(ccc(OC)c2(O1))[N+](=O)[O-]
Standard InChI: InChI=1S/C12H9NO7/c1-18-8-4-3-6(13(16)17)10-7(14)5-9(12(15)19-2)20-11(8)10/h3-5H,1-2H3
Stored Murcko scaffold: O1C=C[CH]c2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.203 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.435; 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 · 22412793
Mitochondrial Fusion
Dataset #19 · 22412793