Molecule card · MolClass #43648

24786112

24786112: 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: 24786112Mitochondrial Fusion · compound_name
MolClass ID: 43648
InChIKey: SEZJNAYXMMSVOF-UHFFFAOYSA-N
Canonical SMILES: Cc3nonc3(CN(C)C(=O)CC2C(=O)NCCN2(Cc1cccc(c1)C(F)(F)F))
Standard InChI: InChI=1S/C19H22F3N5O3/c1-12-15(25-30-24-12)11-26(2)17(28)9-16-18(29)23-6-7-27(16)10-13-4-3-5-14(8-13)19(20,21)22/h3-5,8,16H,6-7,9-11H2,1-2H3,(H,23,29)
Stored Murcko scaffold: n1onc(c1)C[N][CH]CC2[CH]NCCN2Cc3ccccc3

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.

24786264#41840
24783922#41985

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.063; 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 · 24786112