Molecule card · MolClass #44019

24820716

24820716: 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: 24820716Mitochondrial Fusion · compound_name
MolClass ID: 44019
InChIKey: NEHOGKXGYWUECI-UHFFFAOYSA-N
Canonical SMILES: OC=3C=CN(CCCN1CCOCC1)C(=O)C=3(Cc2c(F)cccc2Cl)
Standard InChI: InChI=1S/C19H22ClFN2O3/c20-16-3-1-4-17(21)14(16)13-15-18(24)5-8-23(19(15)25)7-2-6-22-9-11-26-12-10-22/h1,3-5,8,24H,2,6-7,9-13H2
Stored Murcko scaffold: O1CCN(CC1)CCCN2C=CC=C([CH]2)Cc3ccccc3

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.

1313971#18279
24821840#42988

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.842 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.252; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24820716