Structure of molecule 26758

Molecule card · MolClass #26758

17411295

17411295: 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
17411295Antifungal Pump Inhibitors · compound_name
17411295Mitochondrial Fusion · compound_name
MolClass ID
26758
InChIKey
BOFIIENWQLWQQA-UHFFFAOYSA-N
Canonical SMILES
Nc1nc(c3c(F)cccc3(c1c2ccc(cc2)Cl))Br
Standard InChI
InChI=1S/C15H9BrClFN2/c16-14-13-10(2-1-3-11(13)18)12(15(19)20-14)8-4-6-9(17)7-5-8/h1-7H,(H2,19,20)
Stored Murcko scaffold
n1cc2ccccc2c(c1)-c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
38.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.601 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.557
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 · 17411295

  • Mitochondrial Fusion

    Dataset #19 · 17411295