Molecule card · MolClass #46728

22405033

22405033: 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: 22405033Mitochondrial Fusion · compound_name
MolClass ID: 46728
InChIKey: NAOZKJUYZSVAPU-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=NN(c1ccccc1)C4=NN=C(Cc2ccccc2)C(=O)N34
Standard InChI: InChI=1S/C20H17N5O3/c1-2-28-19(27)17-23-25(15-11-7-4-8-12-15)20-22-21-16(18(26)24(17)20)13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
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
22405432#40118
22405032#40963
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: 6; 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: 4.268; 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 · 22405033