Molecule card · MolClass #43686

4250662

4250662: 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: 4250662Mitochondrial Fusion · compound_name
MolClass ID: 43686
InChIKey: JLMLZZCPLJFKRH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2nnn(CC(=O)Nc1ccc(C)cc1)c2(C(=O)OCC)
Standard InChI: InChI=1S/C17H20N4O5/c1-4-25-16(23)14-15(17(24)26-5-2)21(20-19-14)10-13(22)18-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3,(H,18,22)
Stored Murcko scaffold: n1nn(cc1)C[CH]Nc2ccccc2

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.

4248401#31829
24812355#40292
4245170#40626
4242929#41301
4247120#41489
24812515#41537
4245021#42824
4245860#42829
4252142#43035
4241767#43071
4249861#43098
4241411#44131

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.879; 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 · 4250662