Molecule card · MolClass #38407

14742867

14742867: 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: 14742867Mitochondrial Fusion · compound_name
MolClass ID: 38407
InChIKey: XESXJIKWXUOSEL-UHFFFAOYSA-N
Canonical SMILES: CC(C)CSc2ncnc1c3cc4COC(C)(C)Cc4(nc3(oc12))
Standard InChI: InChI=1S/C18H21N3O2S/c1-10(2)8-24-17-15-14(19-9-20-17)12-5-11-7-22-18(3,4)6-13(11)21-16(12)23-15/h5,9-10H,6-8H2,1-4H3
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.

14742719#38130
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.057; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14742867