Molecule card · MolClass #51151

17406584

17406584: 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: 17406584Mitochondrial Fusion · compound_name
MolClass ID: 51151
InChIKey: LCJAIHVROUAWEW-UHFFFAOYSA-N
Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NNC(Nc2ccc(F)cc2)=S
Standard InChI: InChI=1S/C15H12Cl2FN3O2S/c16-9-1-6-13(12(17)7-9)23-8-14(22)20-21-15(24)19-11-4-2-10(18)3-5-11/h1-7H,8H2,(H,20,22)(H2,19,21,24)
Stored Murcko scaffold: O(c1ccccc1)C[CH]NN[CH]Nc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.479; 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 · 17406584