Molecule card · MolClass #45007

859129

859129: 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: 859129Mitochondrial Fusion · compound_name
MolClass ID: 45007
InChIKey: GDOJPMUOAJGGKL-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))N4C(=O)CSC34(C(=O)Nc2ccccc23)
Standard InChI: InChI=1S/C19H18N2O5S/c1-24-14-8-11(9-15(25-2)17(14)26-3)21-16(22)10-27-19(21)12-6-4-5-7-13(12)20-18(19)23/h4-9H,10H2,1-3H3,(H,20,23)
Stored Murcko scaffold: S1C[CH]N(c2ccccc2)C13[CH]Nc4ccccc43

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.

1566887#16698
859071#30249
844936#43523

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.152; 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 · 859129