Molecule card · MolClass #40473

14739389

14739389: 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: 14739389Mitochondrial Fusion · compound_name
MolClass ID: 40473
InChIKey: YOLOFISUIIPWFO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1C(NC(=O)N(C)C1(O)C(F)(F)F)c2cccs2
Standard InChI: InChI=1S/C13H15F3N2O4S/c1-3-22-10(19)8-9(7-5-4-6-23-7)17-11(20)18(2)12(8,21)13(14,15)16/h4-6,8-9,21H,3H2,1-2H3,(H,17,20)
Stored Murcko scaffold: [N]1[CH]NC(c2sccc2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.053; 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 · 14739389