Molecule card · MolClass #46349

4259756

4259756: 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: 4259756Mitochondrial Fusion · compound_name
MolClass ID: 46349
InChIKey: DSQYEZBBAZDPKZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2C(=O)CC(C)(O)C(C(=O)OCC)C2(c1cccc(c1)OC(F)(F)C(F)F)
Standard InChI: InChI=1S/C21H24F4O7/c1-4-30-17(27)15-13(26)10-20(3,29)16(18(28)31-5-2)14(15)11-7-6-8-12(9-11)32-21(24,25)19(22)23/h6-9,14-16,19,29H,4-5,10H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)C2C[CH]CCC2

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.

3141-0223#24653
859126#32707
24810886#33170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.139; 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 · 4259756