Molecule card · MolClass #26105

856172

856172: 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: 856172Antifungal Pump Inhibitors · compound_name
856172Mitochondrial Fusion · compound_name
MolClass ID: 26105
InChIKey: YEONCZYIBIRMQW-UHFFFAOYSA-N
Canonical SMILES: [N-]=[N+]=CC(=O)c1ccnc(c1)C(=O)C=[N+]=[N-]
Standard InChI: InChI=1S/C9H5N5O2/c10-13-4-8(15)6-1-2-12-7(3-6)9(16)5-14-11/h1-5H
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 47.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 215.169 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.019; 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 · 856172
Mitochondrial Fusion
Dataset #19 · 856172