Molecule card · MolClass #41301

4242929

4242929: 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: 4242929Mitochondrial Fusion · compound_name
MolClass ID: 41301
InChIKey: IFOMLNDYAGRXLZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2cn(CC(=O)Nc1ccc(CC)cc1)nn2
Standard InChI: InChI=1S/C15H18N4O3/c1-3-11-5-7-12(8-6-11)16-14(20)10-19-9-13(17-18-19)15(21)22-4-2/h5-9H,3-4,10H2,1-2H3,(H,16,20)
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
4247120#41489
24812515#41537
4245021#42824
4245860#42829
4252142#43035
4241767#43071
4249861#43098
4250662#43686
4241411#44131

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.971; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4242929