Molecule card · MolClass #41320

850672

850672: 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: 850672Mitochondrial Fusion · compound_name
MolClass ID: 41320
InChIKey: HTCXOWDCVVSXNB-UHFFFAOYSA-N
Canonical SMILES: ON3C1CCCCC1N(O)C3(c2c(F)c(F)c(F)c(F)c2(F))
Standard InChI: InChI=1S/C13H13F5N2O2/c14-8-7(9(15)11(17)12(18)10(8)16)13-19(21)5-3-1-2-4-6(5)20(13)22/h5-6,13,21-22H,1-4H2
Stored Murcko scaffold: c1ccc(cc1)C2NC3CCCCC3N2

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.

14742245#30647
858494#38328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.981; 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 · 850672