Molecule card · MolClass #49852

22415507

22415507: 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: 22415507Mitochondrial Fusion · compound_name
MolClass ID: 49852
InChIKey: HKFMACJXWOCHAM-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(=O)NC(N(Cc1ccccc1)Cc2ccccc2)=S
Standard InChI: InChI=1S/C20H24N2OS/c1-16(2)13-19(23)21-20(24)22(14-17-9-5-3-6-10-17)15-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,21,23,24)
Stored Murcko scaffold: [N](Cc1ccccc1)Cc2ccccc2

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.

No other molecules currently have this stored scaffold.

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.046; 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 · 22415507