Molecule card · MolClass #43184

24798497

24798497: 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: 24798497Mitochondrial Fusion · compound_name
MolClass ID: 43184
InChIKey: PXLJALVWFWMVQO-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(c1)OC)CN3CCNC(=O)C3(CC(=O)NCc2csc(n2)C(C)C)
Standard InChI: InChI=1S/C22H30N4O4S/c1-14(2)22-25-16(13-31-22)11-24-20(27)10-19-21(28)23-5-6-26(19)12-15-7-17(29-3)9-18(8-15)30-4/h7-9,13-14,19H,5-6,10-12H2,1-4H3,(H,23,28)(H,24,27)
Stored Murcko scaffold: n1cscc1CN[CH]CC2[CH]NCCN2Cc3ccccc3

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.

24782153#41212
24799146#43056

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.009; 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 · 24798497