Molecule card · MolClass #38757

22413909

22413909: 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: 22413909Mitochondrial Fusion · compound_name
MolClass ID: 38757
InChIKey: YKXPRPUXOVYZFA-UHFFFAOYSA-N
Canonical SMILES: COCn1ccnc1C(O)(c2ccc(cc2)OC)c3ccc(cc3)OC
Standard InChI: InChI=1S/C20H22N2O4/c1-24-14-22-13-12-21-19(22)20(23,15-4-8-17(25-2)9-5-15)16-6-10-18(26-3)11-7-16/h4-13,23H,14H2,1-3H3
Stored Murcko scaffold: n1cc[nH]c1C(c2ccccc2)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.

22411607#32243
CCn1ccnc1C(O)(c1ccccc1)c1ccc(C)cc1#152603

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.784; 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 · 22413909