Molecule card · MolClass #42482

17402681

17402681: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17402681Mitochondrial Fusion · compound_name
MolClass ID: 42482
InChIKey: JWLUGUDRRNOLMC-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1c(cn2ccccc12)c3ccc(C)cc3
Standard InChI: InChI=1S/C18H17NO2/c1-3-21-18(20)17-15(14-9-7-13(2)8-10-14)12-19-11-5-4-6-16(17)19/h4-12H,3H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)-c2cc3ccccn3c2

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.

1034979#13776
24807022#27922
17412801#30067
24795600#32706
17410680#33093
17402317#41070
24828906#42131
24824485#42240
24821438#44271
24783402#45672

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: 30.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.502; 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 · 17402681