Molecule card · MolClass #51770

14728569

14728569: 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: 14728569Mitochondrial Fusion · compound_name
MolClass ID: 51770
InChIKey: TYXAJBUJEACKIC-SZNVCQNNSA-N
Canonical SMILES: COc1ccc(cc1)OC4C=CC(OC4(COC(=O)CCC(C)=NOC(C)CN3CCCCc2nc(C)c(C)cc23))c5ccccc5
Standard InChI: InChI=1S/C38H47N3O6/c1-26-23-34-33(39-29(26)4)13-9-10-22-41(34)24-28(3)47-40-27(2)14-21-38(42)44-25-37-36(45-32-17-15-31(43-5)16-18-32)20-19-35(46-37)30-11-7-6-8-12-30/h6-8,11-12,15-20,23,28,35-37H,9-10,13-14,21-22,24-25H2,1-5H3/b40-27+/t28-,35-,36-,37+/m0/s1
Stored Murcko scaffold: N(OCCN1c2cccnc2CCCC1)=CCC[CH]OCC3OC(C=CC3Oc4ccccc4)c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 641.798 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.812; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14728569