Molecule card · MolClass #42029

14728606

14728606: 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: 14728606Mitochondrial Fusion · compound_name
MolClass ID: 42029
InChIKey: RSCIUJBNNCXFJQ-MPPXCXBMSA-N
Canonical SMILES: CCCNC(=O)OCC3OC(CCON=CC(NS(=O)(=O)c1ccc(C)cc1)C(C)C=CCC(=O)OC)C=CC3(Oc2ccc(cc2)OC)
Standard InChI: InChI=1S/C35H47N3O10S/c1-6-21-36-35(40)45-24-33-32(47-28-14-12-27(43-4)13-15-28)19-16-29(48-33)20-22-46-37-23-31(26(3)8-7-9-34(39)44-5)38-49(41,42)30-17-10-25(2)11-18-30/h7-8,10-19,23,26,29,31-33,38H,6,9,20-22,24H2,1-5H3,(H,36,40)/b8-7+,37-23+/t26-,29+,31-,32+,33-/m1/s1
Stored Murcko scaffold: N(OCCC1OCC(Oc2ccccc2)C=C1)=CCNSc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 701.829 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.841; 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 · 14728606