Molecule card · MolClass #45340

4242252

4242252: 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: 4242252Mitochondrial Fusion · compound_name
MolClass ID: 45340
InChIKey: OYHQGXSCGIXDJD-UHFFFAOYSA-N
Canonical SMILES: Cc1csc(n1)NC(=O)NC2(Oc3ccccc3(O2))C(F)(F)F
Standard InChI: InChI=1S/C13H10F3N3O3S/c1-7-6-23-11(17-7)18-10(20)19-13(12(14,15)16)21-8-4-2-3-5-9(8)22-13/h2-6H,1H3,(H2,17,18,19,20)
Stored Murcko scaffold: n1ccsc1N[CH]NC2Oc3ccccc3O2

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.

16952625#31028
16952910#43607

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.932; 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 · 4242252