Molecule card · MolClass #43057

24815600

24815600: 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: 24815600Mitochondrial Fusion · compound_name
MolClass ID: 43057
InChIKey: UGICRKWJFNHPOX-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(cc4(C(=O)Nc1cccc(c1)c2ccc3nncn3(n2)))Cl
Standard InChI: InChI=1S/C19H14ClN5O2/c1-27-17-7-5-13(20)10-15(17)19(26)22-14-4-2-3-12(9-14)16-6-8-18-23-21-11-25(18)24-16/h2-11H,1H3,(H,22,26)
Stored Murcko scaffold: n1nc2ccc(nn2c1)-c3cccc(c3)N[CH]c4ccccc4

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.

24815811#44033
24815810#45132
24815613#45145
24824144#46714
24779647#48596

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.8 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.867; 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 · 24815600