Molecule card · MolClass #40447

14726222

14726222: 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: 14726222Mitochondrial Fusion · compound_name
MolClass ID: 40447
InChIKey: NLXRCLZMANQSNK-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=NN(c1ccc(C)cc1)C(=O)c3c(N)scc23
Standard InChI: InChI=1S/C16H15N3O3S/c1-3-22-16(21)13-11-8-23-14(17)12(11)15(20)19(18-13)10-6-4-9(2)5-7-10/h4-8H,3,17H2,1-2H3
Stored Murcko scaffold: N1=Cc2cscc2[CH]N1c3ccccc3

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.

1987531#18196
24809318#29581
22412167#32653
4259887#41509
24815134#42847

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.16; 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 · 14726222