Structure of molecule 26571

Molecule card · MolClass #26571

4252435

4252435: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
4252435Antifungal Pump Inhibitors · compound_name
MolClass ID
26571
InChIKey
UJUXYRRHXSUHPG-UHFFFAOYSA-N
Canonical SMILES
Cc2oc(c1cccc(c1)Cl)[n+]([O-])c2(C)
Standard InChI
InChI=1S/C11H10ClNO2/c1-7-8(2)15-11(13(7)14)9-4-3-5-10(12)6-9/h3-6H,1-2H3
Stored Murcko scaffold
o1cc[nH+]c1-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
0
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
40.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
223.656 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.956
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 · 4252435