Molecule card · MolClass #46549

24812774

24812774: 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: 24812774Mitochondrial Fusion · compound_name
MolClass ID: 46549
InChIKey: NWNOBQUVELGLCB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2nnn(CC(=O)NC(=O)Nc1cccc(CC)c1)c2(C(=O)OCC)
Standard InChI: InChI=1S/C19H23N5O6/c1-4-12-8-7-9-13(10-12)20-19(28)21-14(25)11-24-16(18(27)30-6-3)15(22-23-24)17(26)29-5-2/h7-10H,4-6,11H2,1-3H3,(H2,20,21,25,28)
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
24813342#44729

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.862; 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 · 24812774