Molecule card · MolClass #52445

852220

852220: 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: 852220Mitochondrial Fusion · compound_name
MolClass ID: 52445
InChIKey: YMZKZLDERWRGNO-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN3C(=O)C(C(=O)Nc1nc(C)cs1)=C(O)C=2CCCCC=23
Standard InChI: InChI=1S/C18H23N3O3S/c1-10(2)8-21-13-7-5-4-6-12(13)15(22)14(17(21)24)16(23)20-18-19-11(3)9-25-18/h9-10,22H,4-8H2,1-3H3,(H,19,20,23)
Stored Murcko scaffold: n1ccsc1N[CH]c2cnc3c(c2)CCCC3

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.

K844-0920#24876
26666272#30345
859526#52384

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 110.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.26; 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 · 852220