Molecule card · MolClass #40626

4245170

4245170: 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: 4245170Mitochondrial Fusion · compound_name
MolClass ID: 40626
InChIKey: CAYVZMSCSCGEQC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2nnn(CC(=O)Nc1cccc(c1(C))Cl)c2(C(=O)OC)
Standard InChI: InChI=1S/C15H15ClN4O5/c1-8-9(16)5-4-6-10(8)17-11(21)7-20-13(15(23)25-3)12(18-19-20)14(22)24-2/h4-6H,7H2,1-3H3,(H,17,21)
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
4242929#41301
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: 8; 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: 112.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.757 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.444; 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 · 4245170