Molecule card · MolClass #45543

4244222

4244222: 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: 4244222Mitochondrial Fusion · compound_name
MolClass ID: 45543
InChIKey: HDMZHANPUCUPNW-UHFFFAOYSA-N
Canonical SMILES: Cc1nc4n(n1)c(O)c(C(c2ccccc2)N3CCOCC3)s4
Standard InChI: InChI=1S/C16H18N4O2S/c1-11-17-16-20(18-11)15(21)14(23-16)13(12-5-3-2-4-6-12)19-7-9-22-10-8-19/h2-6,13,21H,7-10H2,1H3
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
7969534#43209
4242364#43632
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: 330.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.65; 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 · 4244222