Molecule card · MolClass #45073

859830

859830: 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: 859830Mitochondrial Fusion · compound_name
MolClass ID: 45073
InChIKey: FIPPKLFENJETRI-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(NC(=O)c1ccc(cc1)OC)(N2CCOCC2)C(F)(F)F
Standard InChI: InChI=1S/C17H21F3N2O5/c1-3-27-15(24)16(17(18,19)20,22-8-10-26-11-9-22)21-14(23)12-4-6-13(25-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,21,23)
Stored Murcko scaffold: O1CCN(CN[CH]c2ccccc2)CC1

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.

1914204#12562
1917554#13028
24813062#42276
856404#42851
24809311#45639

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.273; 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 · 859830