Molecule card · MolClass #40500

24817624

24817624: 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: 24817624Mitochondrial Fusion · compound_name
MolClass ID: 40500
InChIKey: ISKRQPAIKLFNLS-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=2CC(CNc1ncc(cc1Cl)C(F)(F)F)ON=2
Standard InChI: InChI=1S/C13H13ClF3N3O3/c1-2-22-12(21)10-4-8(23-20-10)6-19-11-9(14)3-7(5-18-11)13(15,16)17/h3,5,8H,2,4,6H2,1H3,(H,18,19)
Stored Murcko scaffold: N=1OC(CC1)CNc2ncccc2

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.

14729270#32127
24819238#45737
24817675#45809

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 72.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.709 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.294; 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 · 24817624