Molecule card · MolClass #42829

4245860

4245860: 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: 4245860Mitochondrial Fusion · compound_name
MolClass ID: 42829
InChIKey: XRYFNFPDFQGLNX-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC(=O)Cn2nnc(C(=O)OC)c2(C(=O)OC)
Standard InChI: InChI=1S/C15H16N4O6/c1-23-10-6-4-5-9(7-10)16-11(20)8-19-13(15(22)25-3)12(17-18-19)14(21)24-2/h4-7H,8H2,1-3H3,(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
4242929#41301
4247120#41489
24812515#41537
4245021#42824
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.511; 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 · 4245860