Molecule card · MolClass #40099

4256238

4256238: 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: 4256238Mitochondrial Fusion · compound_name
MolClass ID: 40099
InChIKey: BRTITNXXQUYBBF-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(n1)NC3(N=C2N(CCS2)C3(=O))C(F)(F)F
Standard InChI: InChI=1S/C12H11F3N4OS/c1-7-3-2-4-8(16-7)17-11(12(13,14)15)9(20)19-5-6-21-10(19)18-11/h2-4H,5-6H2,1H3,(H,16,17)
Stored Murcko scaffold: n1ccccc1NC2N=C3SCCN3[CH]2

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.

24780987#30518
24812124#40239

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 82.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.829; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4256238