Structure of molecule 25646

Molecule card · MolClass #25646

14742242

14742242: 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
14742242Antifungal Pump Inhibitors · compound_name
14742242Mitochondrial Fusion · compound_name
MolClass ID
25646
InChIKey
YIWFQUFHCCZEJH-UHFFFAOYSA-N
Canonical SMILES
COn3c(C)c(C(C)=O)c2c3(ccc1c2(no[n+]1([O-])))
Standard InChI
InChI=1S/C12H11N3O4/c1-6-10(7(2)16)11-8(14(6)18-3)4-5-9-12(11)13-19-15(9)17/h4-5H,1-3H3
Stored Murcko scaffold
n1o[nH+]c2ccc3[nH]ccc3c12

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
84.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
261.234 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.476
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 · 14742242

  • Mitochondrial Fusion

    Dataset #19 · 14742242