Molecule card · MolClass #39667

844403

844403: 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: 844403Mitochondrial Fusion · compound_name
MolClass ID: 39667
InChIKey: JPAYKFOGOBDDJL-UHFFFAOYSA-N
Canonical SMILES: CCCC4(NC(c1ccco1)C3C(=O)N(c2ccc(C)cc2)C(=O)C34)(C(=O)OC)
Standard InChI: InChI=1S/C22H24N2O5/c1-4-11-22(21(27)28-3)17-16(18(23-22)15-6-5-12-29-15)19(25)24(20(17)26)14-9-7-13(2)8-10-14/h5-10,12,16-18,23H,4,11H2,1-3H3
Stored Murcko scaffold: o1cccc1C2NCC3[CH]N([CH]C32)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.

24809851#38372
14721388#39035
843087#39379
24807668#39397
853134#39408
847851#39678
845828#40323

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.672; 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 · 844403