Molecule card · MolClass #28945

860056

860056: 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: 860056Antifungal Pump Inhibitors · compound_name
860056Mitochondrial Fusion · compound_name
MolClass ID: 28945
InChIKey: OLWRARLDJCZYKS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1C2N(CCS2)S(C)(=O)=O)Br
Standard InChI: InChI=1S/C11H14BrNO3S2/c1-16-10-4-3-8(12)7-9(10)11-13(5-6-17-11)18(2,14)15/h3-4,7,11H,5-6H2,1-2H3
Stored Murcko scaffold: S1CCNC1c2ccccc2

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.

1916980#12950
1922913#17436
4248846#31190
848675#31783
859005#33438
24815740#37472
24803819#37708
16953307#38439
24801749#38910
14720742#39593
4252098#45761

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.27 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.586; 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 · 860056
Mitochondrial Fusion
Dataset #19 · 860056