Molecule card · MolClass #43185

24830177

24830177: 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: 24830177Mitochondrial Fusion · compound_name
MolClass ID: 43185
InChIKey: LMAMLMLZYXKREB-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)CN2CCc1ccccc12)C4=C(N)N(Cc3ccccc3)C(=O)NC4(=O)
Standard InChI: InChI=1S/C23H25N5O3/c1-2-27(19(29)15-26-13-12-17-10-6-7-11-18(17)26)20-21(24)28(23(31)25-22(20)30)14-16-8-4-3-5-9-16/h3-11H,2,12-15,24H2,1H3,(H,25,30,31)
Stored Murcko scaffold: [N]([CH]CN1c2ccccc2CC1)C=3[CH]N[CH]N(C3)Cc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.455; 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 · 24830177