Structure of molecule 26091

Molecule card · MolClass #26091

22404658

22404658: 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
22404658Antifungal Pump Inhibitors · compound_name
22404658Mitochondrial Fusion · compound_name
MolClass ID
26091
InChIKey
YQKMVHJDMCWVLF-UHFFFAOYSA-N
Canonical SMILES
c1cc[n+](cc1)NC(=Nc2ccc(cc2)Cl)[S-]
Standard InChI
InChI=1S/C12H10ClN3S/c13-10-4-6-11(7-5-10)14-12(17)15-16-8-2-1-3-9-16/h1-9H,(H-,14,15,17)
Stored Murcko scaffold
N(=CN[n+]1ccccc1)c2ccccc2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
28.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
263.747 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.122
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 · 22404658

  • Mitochondrial Fusion

    Dataset #19 · 22404658