Molecule card · MolClass #45628

14731757

14731757: 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: 14731757Mitochondrial Fusion · compound_name
MolClass ID: 45628
InChIKey: JDDOVEYQEXYDNM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c5nc(Cn2c4cnccc4(nc2SCc3ccccc3(F)))c(C)o5
Standard InChI: InChI=1S/C25H21FN4O2S/c1-16-22(28-24(32-16)17-7-9-19(31-2)10-8-17)14-30-23-13-27-12-11-21(23)29-25(30)33-15-18-5-3-4-6-20(18)26/h3-13H,14-15H2,1-2H3
Stored Murcko scaffold: n1ccc2nc(SCc3ccccc3)n(c2c1)Cc4nc(oc4)-c5ccccc5

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.

24839065#34554
14738309#35266

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.695; 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 · 14731757