Molecule card · MolClass #44729

24813342

24813342: 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: 24813342Mitochondrial Fusion · compound_name
MolClass ID: 44729
InChIKey: MZWBPEMQTDKRQJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2nnn(CC(=O)NC(=O)Nc1cccc(c1(C))Cl)c2(C(=O)OC)
Standard InChI: InChI=1S/C16H16ClN5O6/c1-8-9(17)5-4-6-10(8)18-16(26)19-11(23)7-22-13(15(25)28-3)12(20-21-22)14(24)27-2/h4-6H,7H2,1-3H3,(H2,18,19,23,26)
Stored Murcko scaffold: n1nn(cc1)C[CH]N[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.

17510767#41705
17511141#43081
17510924#43801
17510880#43875
24812774#46549

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.782 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.963; 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 · 24813342