Molecule card · MolClass #47802

857711

857711: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 857711Mitochondrial Fusion · compound_name
MolClass ID: 47802
InChIKey: FXUJDJSLKPJGGI-UHFFFAOYSA-N
Canonical SMILES: CCCOc1ccc(cc1)CN2C(O)=CC(=O)NC2(=O)
Standard InChI: InChI=1S/C14H16N2O4/c1-2-7-20-11-5-3-10(4-6-11)9-16-13(18)8-12(17)15-14(16)19/h3-6,8,18H,2,7,9H2,1H3,(H,15,17,19)
Stored Murcko scaffold: c1ccc(cc1)CN2C=C[CH]N[CH]2

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.

24837202#43364
24793682#46215
24816972#48540
AZM177#92190

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.288 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.759; 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 · 857711