Molecule card · MolClass #48086

14727794

14727794: 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: 14727794Mitochondrial Fusion · compound_name
MolClass ID: 48086
InChIKey: AXDLZDQSHWLYSV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)nn(c2(NCc1ccccc1))S(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C21H23N3O4S/c1-4-28-21(25)19-16(3)23-24(20(19)22-14-17-8-6-5-7-9-17)29(26,27)18-12-10-15(2)11-13-18/h5-13,22H,4,14H2,1-3H3
Stored Murcko scaffold: n1ccc(NCc2ccccc2)n1Sc3ccccc3

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.

14727636#43373
14727630#44907
14727631#44926

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.674; 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 · 14727794