Molecule card · MolClass #39845

24781528

24781528: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24781528Mitochondrial Fusion · compound_name
MolClass ID: 39845
InChIKey: GAYAYPTVFXGIKO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(C)CCn2cccn2)Cc3ccccc3C(F)(F)F
Standard InChI: InChI=1S/C23H30F3N3O2/c1-3-31-21(30)22(17-19-7-4-5-8-20(19)23(24,25)26)10-15-28(16-11-22)18(2)9-14-29-13-6-12-27-29/h4-8,12-13,18H,3,9-11,14-17H2,1-2H3
Stored Murcko scaffold: n1cccn1CCCN2CCC(Cc3ccccc3)CC2

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.

24785059#40132
24781710#48279

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.499; 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 · 24781528