Molecule card · MolClass #39432

4252058

4252058: 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: 4252058Mitochondrial Fusion · compound_name
MolClass ID: 39432
InChIKey: MCJNXCOLFBZYNX-UHFFFAOYSA-N
Canonical SMILES: CCC2c3ccc(C)n3(CCN2(C(=O)Nc1ccc(F)cc1))
Standard InChI: InChI=1S/C17H20FN3O/c1-3-15-16-9-4-12(2)20(16)10-11-21(15)17(22)19-14-7-5-13(18)6-8-14/h4-9,15H,3,10-11H2,1-2H3,(H,19,22)
Stored Murcko scaffold: c1ccc(cc1)N[CH]N2Cc3cccn3CC2

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.

4247806#31195
4246553#39730
4242211#42907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.729; 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 · 4252058