Molecule card · MolClass #43159

17401843

17401843: 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: 17401843Mitochondrial Fusion · compound_name
MolClass ID: 43159
InChIKey: ZANHVJYUIQUMHO-UHFFFAOYSA-N
Canonical SMILES: CCCCN(Cc1ccco1)C(=O)Cn4ncc3C(=O)Oc2ccc(C)cc2c34
Standard InChI: InChI=1S/C22H23N3O4/c1-3-4-9-24(13-16-6-5-10-28-16)20(26)14-25-21-17-11-15(2)7-8-19(17)29-22(27)18(21)12-23-25/h5-8,10-12H,3-4,9,13-14H2,1-2H3
Stored Murcko scaffold: n1cc2[CH]Oc3ccccc3-c2n1C[CH][N]Cc4occc4

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.

24813662#32167
14733394#41861
7969286#44462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.615; 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 · 17401843