Molecule card · MolClass #43373

14727636

14727636: 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: 14727636Mitochondrial Fusion · compound_name
MolClass ID: 43373
InChIKey: RWRNEPPQPQYAHI-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)nn(c2(NCc1ccccc1))S(=O)(=O)c3ccccc3
Standard InChI: InChI=1S/C20H21N3O4S/c1-3-27-20(24)18-15(2)22-23(28(25,26)17-12-8-5-9-13-17)19(18)21-14-16-10-6-4-7-11-16/h4-13,21H,3,14H2,1-2H3
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.

14727630#44907
14727631#44926
14727794#48086

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: 399.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.237; 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 · 14727636