Structure of molecule 25957

Molecule card · MolClass #25957

858727

858727: 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
858727Antifungal Pump Inhibitors · compound_name
858727Mitochondrial Fusion · compound_name
MolClass ID
25957
InChIKey
MDXYYGZGUFOCIB-UHFFFAOYSA-N
Canonical SMILES
C=CCON4C(=O)C(c1cc2ccccc2(o1))=[N+]([O-])c3ccccc34
Standard InChI
InChI=1S/C19H14N2O4/c1-2-11-24-21-15-9-5-4-8-14(15)20(23)18(19(21)22)17-12-13-7-3-6-10-16(13)25-17/h2-10,12H,1,11H2
Stored Murcko scaffold
n1cc([nH+]c2ccccc12)-c3oc4ccccc4c3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
68.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
334.326 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.708
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 · 858727

  • Mitochondrial Fusion

    Dataset #19 · 858727