Molecule card · MolClass #39085

4246358

4246358: 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: 4246358Mitochondrial Fusion · compound_name
MolClass ID: 39085
InChIKey: GOAMXJOTLKPXBX-UHFFFAOYSA-N
Canonical SMILES: Cc1nc4n(n1)c(O)c(C(c2ccccc2)N3CC(C)OC(C)C3)s4
Standard InChI: InChI=1S/C18H22N4O2S/c1-11-9-21(10-12(2)24-11)15(14-7-5-4-6-8-14)16-17(23)22-18(25-16)19-13(3)20-22/h4-8,11-12,15,23H,9-10H2,1-3H3
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
4245925#40041
7969534#43209
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.57; 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 · 4246358