Molecule card · MolClass #40410

24800333

24800333: 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: 24800333Mitochondrial Fusion · compound_name
MolClass ID: 40410
InChIKey: VAILMVMBKFXHKF-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCN2CCN(CC#Cc1ccccc1)CC2(CCO)
Standard InChI: InChI=1S/C20H30N2O/c1-18(2)10-13-22-15-14-21(17-20(22)11-16-23)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20,23H,10-17H2,1-2H3
Stored Murcko scaffold: C(#CCN1CCNCC1)c2ccccc2

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.

47197440#27015
24800214#37454

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.62; 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 · 24800333