Molecule card · MolClass #41459

24821928

24821928: 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: 24821928Mitochondrial Fusion · compound_name
MolClass ID: 41459
InChIKey: ARPKTWBJNXKZLT-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CCc1nc2c(C#N)c(ccn2(n1))c3ccc(cc3)Cl
Standard InChI: InChI=1S/C17H13ClN4O2/c1-24-16(23)7-6-15-20-17-14(10-19)13(8-9-22(17)21-15)11-2-4-12(18)5-3-11/h2-5,8-9H,6-7H2,1H3
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
14729810#45381

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 80.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.764 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.249; 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 · 24821928