Molecule card · MolClass #52341

862220

862220: 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: 862220Mitochondrial Fusion · compound_name
MolClass ID: 52341
InChIKey: LMAZXSRXTMOVNW-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)c4nnc3n4(nc(c2ccccc2(C))s3)
Standard InChI: InChI=1S/C17H14N4S/c1-11-6-5-8-13(10-11)15-18-19-17-21(15)20-16(22-17)14-9-4-3-7-12(14)2/h3-10H,1-2H3
Stored Murcko scaffold: n1nc(-c2ccccc2)n3nc(sc13)-c4ccccc4

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.

662393#10908
863444#29138

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.942; 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 · 862220