Molecule card · MolClass #26531

22414654

22414654: 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: 22414654Antifungal Pump Inhibitors · compound_name
22414654Mitochondrial Fusion · compound_name
MolClass ID: 26531
InChIKey: ZIDMZBIYZNIQPJ-UHFFFAOYSA-N
Canonical SMILES: CC=1c2cc(O)c(O)c(c2(OC(=O)C=1Br))Br
Standard InChI: InChI=1S/C10H6Br2O4/c1-3-4-2-5(13)8(14)7(12)9(4)16-10(15)6(3)11/h2,13-14H,1H3
Stored Murcko scaffold: O1[CH]C=Cc2ccccc12

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.96 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.855; 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 · 22414654
Mitochondrial Fusion
Dataset #19 · 22414654