Molecule card · MolClass #45317

17509182

17509182: 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: 17509182Mitochondrial Fusion · compound_name
MolClass ID: 45317
InChIKey: NYVWRXLXPDDXAN-UHFFFAOYSA-N
Canonical SMILES: CC=2CC(O)(c1ccccc1)N(N=2)C(=O)COc3ccc(C)c(C)c3
Standard InChI: InChI=1S/C20H22N2O3/c1-14-9-10-18(11-15(14)2)25-13-19(23)22-20(24,12-16(3)21-22)17-7-5-4-6-8-17/h4-11,24H,12-13H2,1-3H3
Stored Murcko scaffold: N1=CCC(c2ccccc2)N1[CH]COc3ccccc3

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.

17504107#33219
24806833#45318

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: 62.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.888; 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 · 17509182