Molecule card · MolClass #37767

14725896

14725896: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14725896Mitochondrial Fusion · compound_name
MolClass ID: 37767
InChIKey: KSSLHBTYLNQAQY-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=C(N)OC=1C(=O)C=C(CO)OC=1C3(c2ccc(F)cc2)
Standard InChI: InChI=1S/C18H16FNO6/c1-2-24-18(23)14-13(9-3-5-10(19)6-4-9)16-15(26-17(14)20)12(22)7-11(8-21)25-16/h3-7,13,21H,2,8,20H2,1H3
Stored Murcko scaffold: O1C=CC(c2ccccc2)C=3OC=C[CH]C13

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.

14736563#27435
14742849#37404
865703#39016
24810300#41650
864823#43749
843344#43786

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 108.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.961; 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 · 14725896