Molecule card · MolClass #39676

24819554

24819554: 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: 24819554Mitochondrial Fusion · compound_name
MolClass ID: 39676
InChIKey: DOTNEWZMSIIEHJ-UHFFFAOYSA-N
Canonical SMILES: COCCCNc1nc3c(nnn3(c2ccccc12))c4cccc(c4)C(F)(F)F
Standard InChI: InChI=1S/C20H18F3N5O/c1-29-11-5-10-24-18-15-8-2-3-9-16(15)28-19(25-18)17(26-27-28)13-6-4-7-14(12-13)20(21,22)23/h2-4,6-9,12H,5,10-11H2,1H3,(H,24,25)
Stored Murcko scaffold: n1nn2c(ncc3ccccc32)c1-c4ccccc4

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.

1985216#15012
24823085#27121
24824743#28614
24812637#36709
4246374#36897
22411924#38363
22411686#38995

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.036; 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 · 24819554