Molecule card · MolClass #39144

24819627

24819627: 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: 24819627Mitochondrial Fusion · compound_name
MolClass ID: 39144
InChIKey: TZOODIYSDLDWQK-AATRIKPKSA-N
Canonical SMILES: Cc2nnc(nc2(C=CNc1ccc(F)cc1(F)))SC
Standard InChI: InChI=1S/C13H12F2N4S/c1-8-11(17-13(20-2)19-18-8)5-6-16-12-4-3-9(14)7-10(12)15/h3-7,16H,1-2H3/b6-5+
Stored Murcko scaffold: n1ncc(nc1)C=CNc2ccccc2

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.

24819485#33059
17410814#39860
24819482#41167
24819630#42489

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.325 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24819627