Molecule card · MolClass #48644

24797755

24797755: 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: 24797755Mitochondrial Fusion · compound_name
MolClass ID: 48644
InChIKey: AAIFGBMIUDGWIE-PTNGSMBKSA-N
Canonical SMILES: N#CC(=C(O)c1ccccc1(F))c3nc2cc(ccc2s3)C(F)(F)F
Standard InChI: InChI=1S/C17H8F4N2OS/c18-12-4-2-1-3-10(12)15(24)11(8-22)16-23-13-7-9(17(19,20)21)5-6-14(13)25-16/h1-7,24H/b15-11-
Stored Murcko scaffold: n1c(sc2ccccc12)C=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.

24833756#34575
17414631#35154
17414224#35155
24823548#49119
14726392#51835

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.422; 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 · 24797755