Molecule card · MolClass #45167

22411979

22411979: 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: 22411979Mitochondrial Fusion · compound_name
MolClass ID: 45167
InChIKey: NCJVBLXJFPWMDN-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C3N(C)CCC2(OCCO2)C3(C)(C)
Standard InChI: InChI=1S/C19H29NO5/c1-18(2)17(20(3)8-7-19(18)24-9-10-25-19)13-11-14(21-4)16(23-6)15(12-13)22-5/h11-12,17H,7-10H2,1-6H3
Stored Murcko scaffold: O1CCOC12CCNC(c3ccccc3)C2

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.

22413474#34066
22411888#47163

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.129; 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 · 22411979