Molecule card · MolClass #36745

4241394

4241394: 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: 4241394Mitochondrial Fusion · compound_name
MolClass ID: 36745
InChIKey: OFZXMOVBMDFXCD-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1(OC))C3C4=C(O)CCCC4(=Nc2nc(nn23)C(F)(F)F)
Standard InChI: InChI=1S/C19H19F3N4O3/c1-3-29-13-8-7-10(9-14(13)28-2)16-15-11(5-4-6-12(15)27)23-18-24-17(19(20,21)22)25-26(16)18/h7-9,16,27H,3-6H2,1-2H3
Stored Murcko scaffold: n1cnn2c1N=C3C(=CCCC3)C2c4ccccc4

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.

14738546#35263
4242997#35744
865537#35979
866029#36102
7965730#37014

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.713; 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 · 4241394