Molecule card · MolClass #15864

1909761

1909761: 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: 17410462Mitochondrial Fusion · compound_name
MolClass ID: 15864
InChIKey: WLWVEKJXYGYSBO-UHFFFAOYSA-N
Canonical SMILES: O=C1CCN(NC1c2ccn(n2)c3ccccc3)c4cccc(c4)C(F)(F)F
Standard InChI: InChI=1S/C20H13F3N4O/c21-20(22,23)14-5-4-8-16(13-14)27-12-10-18(28)19(25-27)17-9-11-26(24-17)15-6-2-1-3-7-15/h1-13H
Stored Murcko scaffold: N1=C([CH]C=CN1c2ccccc2)c3nn(cc3)-c4ccccc4

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.

17410684#30949
24820981#37399
17402337#39656

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.786; 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.

Auto-fluorescence Prediction
Dataset #13 · 1909761
Mitochondrial Fusion
Dataset #19 · 17410462