Molecule card · MolClass #37078

24824338

24824338: 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: 24824338Mitochondrial Fusion · compound_name
MolClass ID: 37078
InChIKey: GGTNFZAMBPSITE-SNAWJCMRSA-N
Canonical SMILES: CSc2nsc(C=CNc1ccc(F)cc1(F))c2(C#N)
Standard InChI: InChI=1S/C13H9F2N3S2/c1-19-13-9(7-16)12(20-18-13)4-5-17-11-3-2-8(14)6-10(11)15/h2-6,17H,1H3/b5-4+
Stored Murcko scaffold: n1sc(cc1)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.

14729482#32273
24824826#36158
24817424#37245
14729983#37296

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.36 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.081; 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 · 24824338