Molecule card · MolClass #45670

17510779

17510779: 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: 17510779Mitochondrial Fusion · compound_name
MolClass ID: 45670
InChIKey: VYTLFQKHNGWPRK-UHFFFAOYSA-N
Canonical SMILES: C=CCNC(NCCCCC1NC(N(CC=C)C1(=O))=S)=S
Standard InChI: InChI=1S/C14H22N4OS2/c1-3-8-15-13(20)16-9-6-5-7-11-12(19)18(10-4-2)14(21)17-11/h3-4,11H,1-2,5-10H2,(H,17,21)(H2,15,16,20)
Stored Murcko scaffold: [N]1[CH]NC[CH]1

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.

17387071#38070
3712114#41238
16953891#46955

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.088; 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 · 17510779