Molecule card · MolClass #49655

24788924

24788924: 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: 24788924Mitochondrial Fusion · compound_name
MolClass ID: 49655
InChIKey: HXOKIQCTQSFSFF-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C3=CN(c1ccc(c(F)c1)N2CCCC2)c4c(F)c(F)c(F)cc4(C3(=O))
Standard InChI: InChI=1S/C20H14F4N2O3/c21-13-7-10(3-4-15(13)25-5-1-2-6-25)26-9-12(20(28)29)19(27)11-8-14(22)16(23)17(24)18(11)26/h3-4,7-9H,1-2,5-6H2,(H,28,29)
Stored Murcko scaffold: c1ccc2c(c1)[CH]C=CN2c3ccc(cc3)N4CCCC4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.1; 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 · 24788924