Molecule card · MolClass #40118

22405432

22405432: 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: 22405432Mitochondrial Fusion · compound_name
MolClass ID: 40118
InChIKey: LASJTSYXHMDDNZ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3=NN(c1cccc(C)c1)C4=NN=C(Cc2ccccc2)C(=O)N34
Standard InChI: InChI=1S/C20H17N5O3/c1-13-7-6-10-15(11-13)25-20-22-21-16(12-14-8-4-3-5-9-14)18(26)24(20)17(23-25)19(27)28-2/h3-11H,12H2,1-2H3
Stored Murcko scaffold: N=1N=C2N(C=NN2c3ccccc3)[CH]C1Cc4ccccc4

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.

22404664#27383
22405032#40963
22405033#46728
22404093#48057
22404092#48125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.282; 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 · 22405432