Molecule card · MolClass #51278

17386759

17386759: 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: 17386759Mitochondrial Fusion · compound_name
MolClass ID: 51278
InChIKey: RGTKYXHNGGNZIV-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)c2cnc(nc2(OC(C)(C)C))OC(C)(C)C
Standard InChI: InChI=1S/C19H26N2O3/c1-18(2,3)23-16-15(13-9-8-10-14(11-13)22-7)12-20-17(21-16)24-19(4,5)6/h8-12H,1-7H3
Stored Murcko scaffold: n1cncc(c1)-c2ccccc2

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.

Pyrimethamine#1540
608255#11142
49669405#32742
24788075#40517
17413166#40597
24790118#47636

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.47; 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 · 17386759