Molecule card · MolClass #44321

846917

846917: 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: 846917Mitochondrial Fusion · compound_name
MolClass ID: 44321
InChIKey: SMKGNTQIYGOYCK-UHFFFAOYSA-N
Canonical SMILES: CSc5nnc4N(c1ccccc1)C(=O)c3c2CCCc2sc3n45
Standard InChI: InChI=1S/C17H14N4OS2/c1-23-17-19-18-16-20(10-6-3-2-4-7-10)14(22)13-11-8-5-9-12(11)24-15(13)21(16)17/h2-4,6-7H,5,8-9H2,1H3
Stored Murcko scaffold: n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCC4

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.

24803706#44436
857734#46598
857860#46699
858064#46700

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 104.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.935; 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 · 846917