Molecule card · MolClass #38130

14742719

14742719: 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: 14742719Mitochondrial Fusion · compound_name
MolClass ID: 38130
InChIKey: DAEPTIXAKGSDNY-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCSc2ncnc1c3cc4COC(C)(C)Cc4(nc3(oc12))
Standard InChI: InChI=1S/C19H23N3O2S/c1-11(2)5-6-25-18-16-15(20-10-21-18)13-7-12-9-23-19(3,4)8-14(12)22-17(13)24-16/h7,10-11H,5-6,8-9H2,1-4H3
Stored Murcko scaffold: n1cnc2c(oc3nc4c(cc32)COCC4)c1

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.

14742867#38407
865664#41149

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.837; 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 · 14742719