Structure of molecule 43322

Molecule card · MolClass #43322

24797113

24797113: 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
24797113Mitochondrial Fusion · compound_name
MolClass ID
43322
InChIKey
YOFHBVDWFCZESI-UHFFFAOYSA-N
Canonical SMILES
CC(=O)Oc1cc2OC4(CC(c2(cc1Cl))c3cccs3)(CC(C)(C)NC(N4)=S)
Standard InChI
InChI=1S/C20H21ClN2O3S2/c1-11(24)25-16-8-15-12(7-14(16)21)13(17-5-4-6-28-17)9-20(26-15)10-19(2,3)22-18(27)23-20/h4-8,13H,9-10H2,1-3H3,(H2,22,23,27)
Stored Murcko scaffold
O1c2ccccc2C(c3sccc3)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
119.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.978 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.208
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 · 24797113