Molecule card · MolClass #49994

22410082

22410082: 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: 22410082Mitochondrial Fusion · compound_name
MolClass ID: 49994
InChIKey: HAWMIBLMDHZFKN-UHFFFAOYSA-N
Canonical SMILES: CN(C1CCCCC1)C(Nc2ccc(cc2)Oc3ccccc3)=S
Standard InChI: InChI=1S/C20H24N2OS/c1-22(17-8-4-2-5-9-17)20(24)21-16-12-14-19(15-13-16)23-18-10-6-3-7-11-18/h3,6-7,10-15,17H,2,4-5,8-9H2,1H3,(H,21,24)
Stored Murcko scaffold: [N]([CH]Nc1ccc(Oc2ccccc2)cc1)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.563; 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 · 22410082