Molecule card · MolClass #44678

24789400

24789400: 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: 24789400Mitochondrial Fusion · compound_name
MolClass ID: 44678
InChIKey: ACBYBPHAAZITMX-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C2=C(OC(N)=C(C#N)C2(c1ccc(F)cc1))N(C)C3(=O)
Standard InChI: InChI=1S/C16H13FN4O3/c1-20-14(22)12-11(8-3-5-9(17)6-4-8)10(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3
Stored Murcko scaffold: n1cnc2OC=CC(c3ccccc3)c2c1

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.

1912461#16522
17507761#43356
24780758#44145
17401427#44683

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.298 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.895; 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 · 24789400