Molecule card · MolClass #44478

14746210

14746210: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14746210Mitochondrial Fusion · compound_name
MolClass ID: 44478
InChIKey: BNGLUFUDMHHURB-UHFFFAOYSA-N
Canonical SMILES: Cc2c(C#N)c3nc1ccccc1n3(c(O)c2(CCC(=O)O))
Standard InChI: InChI=1S/C16H13N3O3/c1-9-10(6-7-14(20)21)16(22)19-13-5-3-2-4-12(13)18-15(19)11(9)8-17/h2-5,22H,6-7H2,1H3,(H,20,21)
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
14743375#43619
14743374#45633
17515486#45794
24814460#49312
863107#52328

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.293 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.366; 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 · 14746210