Molecule card · MolClass #50637

17506675

17506675: 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: 17506675Mitochondrial Fusion · compound_name
MolClass ID: 50637
InChIKey: OIGUGSPOKAOCHK-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)C(c3cn(Cc2cccc(F)c2)c4ccccc34)=S
Standard InChI: InChI=1S/C22H23FN2S/c1-16-9-11-24(12-10-16)22(26)20-15-25(21-8-3-2-7-19(20)21)14-17-5-4-6-18(23)13-17/h2-8,13,15-16H,9-12,14H2,1H3
Stored Murcko scaffold: c1ccc(cc1)Cn2cc([CH]N3CCCCC3)c4ccccc42

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.

17415620#50903
17415659#50904

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 40.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.241; 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 · 17506675