Molecule card · MolClass #50296

17516500

17516500: 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: 17516500Mitochondrial Fusion · compound_name
MolClass ID: 50296
InChIKey: BKEZWEPPGPIFBL-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccc(F)cc1)C(=O)COc3ccccc3(c2ccccc2)
Standard InChI: InChI=1S/C22H20FNO2/c1-24(15-17-11-13-19(23)14-12-17)22(25)16-26-21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
Stored Murcko scaffold: [N]([CH]COc1ccccc1-c2ccccc2)Cc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.062; 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 · 17516500