Molecule card · MolClass #50126

22405785

22405785: 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: 22405785Mitochondrial Fusion · compound_name
MolClass ID: 50126
InChIKey: PJMWKABOWUBKAB-UHFFFAOYSA-N
Canonical SMILES: Cc3cccc(N=Nc2c(C)nn(c1ccccc1)c2(N))c3(C)
Standard InChI: InChI=1S/C18H19N5/c1-12-8-7-11-16(13(12)2)20-21-17-14(3)22-23(18(17)19)15-9-5-4-6-10-15/h4-11H,19H2,1-3H3
Stored Murcko scaffold: N(=Nc1cnn(c1)-c2ccccc2)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.

1913664#12490
1913975#16132
2069925#17067
24797006#33969
14746034#39749
17516563#50274

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 68.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.125; 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 · 22405785