Molecule card · MolClass #43619

14743375

14743375: 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: 14743375Mitochondrial Fusion · compound_name
MolClass ID: 43619
InChIKey: CLWIPJGYUUWKSI-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCc2c(C)c(C#N)c3nc1ccccc1n3(c2(O))
Standard InChI: InChI=1S/C18H19N3O/c1-11(2)8-9-13-12(3)14(10-19)17-20-15-6-4-5-7-16(15)21(17)18(13)22/h4-7,11,22H,8-9H2,1-3H3
Stored Murcko scaffold: n1c2ccccc2n3ccccc13

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.

1584915#15622
17385901#27703
17514139#27943
17387078#29306
14742201#30885
14724166#31384
24783496#36671
17406728#38443
842258#42239
14746210#44478
14743374#45633
17515486#45794
24814460#49312
863107#52328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.106; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14743375