Molecule card · MolClass #43751

16952690

16952690: 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: 16952690Mitochondrial Fusion · compound_name
MolClass ID: 43751
InChIKey: RTPQMGOSMZNZSG-PXNMLYILSA-N
Canonical SMILES: CCOC(=O)C=C2N(CC(=O)Nc1ccc(OC)c(c1)OC)C(=O)CS2
Standard InChI: InChI=1S/C17H20N2O6S/c1-4-25-17(22)8-16-19(15(21)10-26-16)9-14(20)18-11-5-6-12(23-2)13(7-11)24-3/h5-8H,4,9-10H2,1-3H3,(H,18,20)/b16-8-
Stored Murcko scaffold: S1[CH]N([CH]C1)C[CH]Nc2ccccc2

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.

24827837#40490
14746844#42831

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.67; 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 · 16952690