Molecule card · MolClass #50274

17516563

17516563: 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: 17516563Mitochondrial Fusion · compound_name
MolClass ID: 50274
InChIKey: MXXIRNYHESNMPI-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(c1ccccc1)c(N)c3(N=Nc2ccc(cc2)Cl)
Standard InChI: InChI=1S/C16H14ClN5/c1-11-15(20-19-13-9-7-12(17)8-10-13)16(18)22(21-11)14-5-3-2-4-6-14/h2-10H,18H2,1H3
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
22405785#50126

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: 311.769 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.084; 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 · 17516563