Molecule card · MolClass #40140

22412369

22412369: 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: 22412369Mitochondrial Fusion · compound_name
MolClass ID: 40140
InChIKey: WOAICWFBBSSLCV-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)n2nc3c(nnc(C)c3(c2(C)))Cl
Standard InChI: InChI=1S/C15H15ClN4O/c1-4-21-12-7-5-11(6-8-12)20-10(3)13-9(2)17-18-15(16)14(13)19-20/h5-8H,4H2,1-3H3
Stored Murcko scaffold: n1ncc2cn(nc2c1)-c3ccccc3

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.

22412087#28538
22412399#33150
22412368#37248
17387961#37360
17407045#37549
22412489#37638
17409222#37910

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.759 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.349; 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 · 22412369