Molecule card · MolClass #26586

14728558

14728558: 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: 14728558Antifungal Pump Inhibitors · compound_name
14728558Mitochondrial Fusion · compound_name
MolClass ID: 26586
InChIKey: SADWKRBFCUJPLB-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c2OC(=CC(=O)c12)S)Br
Standard InChI: InChI=1S/C10H7BrO3S/c1-13-7-3-2-5(11)10-9(7)6(12)4-8(15)14-10/h2-4,15H,1H3
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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.131 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.78; 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 · 14728558
Mitochondrial Fusion
Dataset #19 · 14728558