Structure of molecule 46751

Molecule card · MolClass #46751

4258650

4258650: 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
4258650Mitochondrial Fusion · compound_name
MolClass ID
46751
InChIKey
GOJLZNOXJZAQDY-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c1ccc(cc1)N2C(=O)CC(C2(=O))N3CC(C)OC(C)C3
Standard InChI
InChI=1S/C19H24N2O5/c1-4-25-19(24)14-5-7-15(8-6-14)21-17(22)9-16(18(21)23)20-10-12(2)26-13(3)11-20/h5-8,12-13,16H,4,9-11H2,1-3H3
Stored Murcko scaffold
O1CCN(CC1)C2[CH]N([CH]C2)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
76.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
360.405 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.415
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 · 4258650