Molecule card · MolClass #51485

14742258

14742258: 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: 14742258Mitochondrial Fusion · compound_name
MolClass ID: 51485
InChIKey: ZARZTFGZHSVUIL-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)c3nc2ccccc2c(n3)OC(C)C
Standard InChI: InChI=1S/C18H18N2O2/c1-12(2)22-18-15-9-4-5-10-16(15)19-17(20-18)13-7-6-8-14(11-13)21-3/h4-12H,1-3H3
Stored Murcko scaffold: n1cc2ccccc2nc1-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.

1172488#17210
3232-0443#24656
24819603#42290
4245630#42395
24824392#42434
24824430#42519
24824363#43910
24819642#44180
14732069#44203
24807315#49384
14738268#51549
AZM102#92132
AZM116#92140
CN(C)c1nc(nc2ccccc21)c1ccccc1O#150897

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.554; 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 · 14742258