Molecule card · MolClass #41373

7965739

7965739: 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: 7965739Mitochondrial Fusion · compound_name
MolClass ID: 41373
InChIKey: GYRSWMRGLLQINZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(=O)Nc1cc(ccc1(C))c3nn2c(C)nnc2s3
Standard InChI: InChI=1S/C15H17N5OS/c1-8(2)13(21)16-12-7-11(6-5-9(12)3)14-19-20-10(4)17-18-15(20)22-14/h5-8H,1-4H3,(H,16,21)
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
845708#40226
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: 315.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.377; 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 · 7965739