Molecule card · MolClass #38579

861422

861422: 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: 861422Mitochondrial Fusion · compound_name
MolClass ID: 38579
InChIKey: XFXOCFNPOXNWPI-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C3c4c(O)nn(C2CCCCCC2)c4(NC(=O)CS3)
Standard InChI: InChI=1S/C21H27N3O4S/c1-27-15-10-9-13(11-16(15)28-2)19-18-20(22-17(25)12-29-19)24(23-21(18)26)14-7-5-3-4-6-8-14/h9-11,14,19H,3-8,12H2,1-2H3,(H,22,25)(H,23,26)
Stored Murcko scaffold: n1cc2c(N[CH]CSC2c3ccccc3)n1C4CCCCCC4

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.

861382#39028
861797#41226

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.838; 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 · 861422