Molecule card · MolClass #37693

24798068

24798068: 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: 24798068Mitochondrial Fusion · compound_name
MolClass ID: 37693
InChIKey: SBFMJNQBFFXTPN-UHFFFAOYSA-N
Canonical SMILES: OCCC2CN(CCN2(Cc1ccc(F)c(F)c1))Cc3ccon3
Standard InChI: InChI=1S/C17H21F2N3O2/c18-16-2-1-13(9-17(16)19)10-22-6-5-21(12-15(22)3-7-23)11-14-4-8-24-20-14/h1-2,4,8-9,15,23H,3,5-7,10-12H2
Stored Murcko scaffold: n1occc1CN2CCN(Cc3ccccc3)CC2

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.

24798771#27258
24800646#37340
24798444#37820
24799910#38522

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.811; 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 · 24798068