Molecule card · MolClass #45381

14729810

14729810: 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: 14729810Mitochondrial Fusion · compound_name
MolClass ID: 45381
InChIKey: PPAZSZDOURUFBG-UHFFFAOYSA-N
Canonical SMILES: CCCCCc1nc2c(C#N)c(ccn2(n1))c3ccc(cc3)Cl
Standard InChI: InChI=1S/C18H17ClN4/c1-2-3-4-5-17-21-18-16(12-20)15(10-11-23(18)22-17)13-6-8-14(19)9-7-13/h6-11H,2-5H2,1H3
Stored Murcko scaffold: n1cnn2ccc(cc12)-c3ccccc3

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.

14739998#33717
24818759#39862
14729811#41296
24821928#41459

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.808 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.518; 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 · 14729810