Molecule card · MolClass #42988

24821840

24821840: 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: 24821840Mitochondrial Fusion · compound_name
MolClass ID: 42988
InChIKey: VTDUGJVXASROBV-UHFFFAOYSA-N
Canonical SMILES: OC=3C=CN(CCCN1CCOCC1)C(=O)C=3(Cc2ccc(F)cc2)
Standard InChI: InChI=1S/C19H23FN2O3/c20-16-4-2-15(3-5-16)14-17-18(23)6-9-22(19(17)24)8-1-7-21-10-12-25-13-11-21/h2-6,9,23H,1,7-8,10-14H2
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
24820716#44019

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: 346.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.63; 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 · 24821840