Molecule card · MolClass #51684

14731075

14731075: 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: 14731075Mitochondrial Fusion · compound_name
JFD 00787Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 51684
InChIKey: VKSOIYNNOFGGES-JYRVWZFOSA-N
Canonical SMILES: CC(C)(C)C(=O)C(=Cc1cccc(c1)[N+](=O)[O-])n2cncn2
Standard InChI: InChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-5-4-6-12(7-11)19(21)22/h4-10H,1-3H3/b13-8-
Stored Murcko scaffold: n1cnn(c1)C=Cc2ccccc2

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.

CC(C)(C)C(=O)C(=Cc1cccc([N+](=O)[O-])c1)n1cncn1#151798

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.419; 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.

Mitochondrial Fusion
Dataset #19 · 14731075
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 00787