Molecule card · MolClass #39411

22415090

22415090: 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: 22415090Mitochondrial Fusion · compound_name
MolClass ID: 39411
InChIKey: LASHFXHNECDROM-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C4CC2(CC(C)(C)NC(N2)=S)Oc3cc(O)ccc34
Standard InChI: InChI=1S/C21H24N2O3S/c1-20(2)12-21(23-19(27)22-20)11-17(13-5-4-6-15(9-13)25-3)16-8-7-14(24)10-18(16)26-21/h4-10,17,24H,11-12H2,1-3H3,(H2,22,23,27)
Stored Murcko scaffold: O1c2ccccc2C(c3ccccc3)CC14N[CH]NCC4

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.

24802218#38346
24789747#38765
17507677#39030
24813233#39235
24800934#40633

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.248; 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 · 22415090