Molecule card · MolClass #51192

17401979

17401979: 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: 17401979Mitochondrial Fusion · compound_name
MolClass ID: 51192
InChIKey: OKJMOYNTJFJYAS-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CNC(=O)CNC(=O)C3=NN(c1ccc(OC)c(c1)Cl)C(=O)c2ccccc23
Standard InChI: InChI=1S/C21H19ClN4O6/c1-31-16-8-7-12(9-15(16)22)26-21(30)14-6-4-3-5-13(14)19(25-26)20(29)24-10-17(27)23-11-18(28)32-2/h3-9H,10-11H2,1-2H3,(H,23,27)(H,24,29)
Stored Murcko scaffold: N1=Cc2ccccc2[CH]N1c3ccccc3

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.

857198#30344
NS(=O)(=O)c1ccc(cc1)N1N=Cc2ccccc2C1=O#154686

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 126.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.853 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.167; 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 · 17401979