Structure of molecule 25521

Molecule card · MolClass #25521

14738657

14738657: 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
14738657Antifungal Pump Inhibitors · compound_name
14738657Mitochondrial Fusion · compound_name
MolClass ID
25521
InChIKey
XGWUMAMUFQMZKC-UHFFFAOYSA-N
Canonical SMILES
CC=1C(C)=[N+]([O-])C2(O)(CCCCC2(C)([N+]=1([O-])))
Standard InChI
InChI=1S/C11H18N2O3/c1-8-9(2)13(16)11(14)7-5-4-6-10(11,3)12(8)15/h14H,4-7H2,1-3H3
Stored Murcko scaffold
C=1C=[NH+]C2CCCCC2[NH+]1

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
72.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
226.273 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.412
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 · 14738657

  • Mitochondrial Fusion

    Dataset #19 · 14738657