Molecule card · MolClass #44989

24786231

24786231: 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: 24786231Mitochondrial Fusion · compound_name
MolClass ID: 44989
InChIKey: JUCBRWPNSOELNV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(C)COC)Cc2ccccc2C(F)(F)F
Standard InChI: InChI=1S/C20H28F3NO3/c1-4-27-18(25)19(9-11-24(12-10-19)15(2)14-26-3)13-16-7-5-6-8-17(16)20(21,22)23/h5-8,15H,4,9-14H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)CC2CCNCC2

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.

1594222#11321
47200943#32985
14726287#36997
24800277#46910
24799775#48796

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.564; 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 · 24786231