Molecule card · MolClass #50009

22409211

22409211: 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: 22409211Mitochondrial Fusion · compound_name
MolClass ID: 50009
InChIKey: SYZNBBFPJNVZQW-UHFFFAOYSA-N
Canonical SMILES: Cc2nc1cc(ccc1n2c3ccccc3)C(=O)OCC(=O)NC56(CC4CC(CC(C4)C5)C6)
Standard InChI: InChI=1S/C27H29N3O3/c1-17-28-23-12-21(7-8-24(23)30(17)22-5-3-2-4-6-22)26(32)33-16-25(31)29-27-13-18-9-19(14-27)11-20(10-18)15-27/h2-8,12,18-20H,9-11,13-16H2,1H3,(H,29,31)
Stored Murcko scaffold: n1cn(-c2ccccc2)c3ccc([CH]OC[CH]NC45CC6CC(CC(C6)C4)C5)cc13

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 73.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.409; 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 · 22409211