Molecule card · MolClass #41070

17402317

17402317: 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: 17402317Mitochondrial Fusion · compound_name
MolClass ID: 41070
InChIKey: UFZCVNIUMATMLR-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1c(cn2ccccc12)c3ccccc3
Standard InChI: InChI=1S/C17H15NO2/c1-2-20-17(19)16-14(13-8-4-3-5-9-13)12-18-11-7-6-10-15(16)18/h3-12H,2H2,1H3
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
24828906#42131
24824485#42240
17402681#42482
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: 265.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.065; 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 · 17402317