Molecule card · MolClass #40692

17508767

17508767: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17508767Mitochondrial Fusion · compound_name
MolClass ID: 40692
InChIKey: GYMASLXOEXUMRE-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc3cc(C)c1nnc(n1c3(c2(C)))SCC(=O)c4cccs4
Standard InChI: InChI=1S/C19H17N3OS2/c1-11-6-7-14-9-12(2)18-20-21-19(22(18)17(14)13(11)3)25-10-15(23)16-5-4-8-24-16/h4-9H,10H2,1-3H3
Stored Murcko scaffold: n1nc2ccc3ccccc3n2c1SC[CH]c4sccc4

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.

17508768#38132
17409046#40686

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.929; 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 · 17508767