Molecule card · MolClass #40226

845708

845708: 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: 845708Mitochondrial Fusion · compound_name
MolClass ID: 40226
InChIKey: DYURRTLKGBADLJ-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)Nc1cc(ccc1(C))c3nn2c(C)nnc2s3
Standard InChI: InChI=1S/C14H15N5OS/c1-4-12(20)15-11-7-10(6-5-8(11)2)13-18-19-9(3)16-17-14(19)21-13/h5-7H,4H2,1-3H3,(H,15,20)
Stored Murcko scaffold: n1nc2sc(nn2c1)-c3ccccc3

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.

3027125#14972
864817#31273
4262145#36991
7965304#39134
7965739#41373
864803#44602
865820#48278

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.084; 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 · 845708