Molecule card · MolClass #43209

7969534

7969534: 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: 7969534Mitochondrial Fusion · compound_name
MolClass ID: 43209
InChIKey: ZIQQCEIFLOXHFL-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C(c3c(O)n2nc(C)nc2s3)N4CC(C)OC(C)C4
Standard InChI: InChI=1S/C21H28N4O5S/c1-11-9-24(10-12(2)30-11)17(19-20(26)25-21(31-19)22-13(3)23-25)14-7-15(27-4)18(29-6)16(8-14)28-5/h7-8,11-12,17,26H,9-10H2,1-6H3
Stored Murcko scaffold: n1cnn2cc(sc12)C(c3ccccc3)N4CCOCC4

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.

4242419#29660
4241646#38777
4246358#39085
4245925#40041
4242364#43632
4244222#45543
4248018#47011
4243120#47148

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.538 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.047; 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 · 7969534