Molecule card · MolClass #51036

17412949

17412949: 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: 17412949Mitochondrial Fusion · compound_name
MolClass ID: 51036
InChIKey: BSTCYJRXCDQCLA-BUVRLJJBSA-N
Canonical SMILES: CCn2c4ccccc4(c1cc(ccc12)C=NNC(=O)c3cccc(C)c3)
Standard InChI: InChI=1S/C23H21N3O/c1-3-26-21-10-5-4-9-19(21)20-14-17(11-12-22(20)26)15-24-25-23(27)18-8-6-7-16(2)13-18/h4-15H,3H2,1-2H3,(H,25,27)/b24-15+
Stored Murcko scaffold: N(=Cc1ccc2[nH]c3ccccc3c2c1)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.

1919995#13429
1922993#13696

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 46.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.667; 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 · 17412949