Molecule card · MolClass #36562

26719839

26719839: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 26719839Mitochondrial Fusion · compound_name
MolClass ID: 36562
InChIKey: WDZCUPBHRAEYDL-HJTBMZGUSA-N
Canonical SMILES: COC1C=COC5(C)(Oc6c(C)c(O)c4c(O)c(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1(C))c(C=NN2CCN(CC2)C3CCCC3)c(O)c4c6(C5(=O)))
Standard InChI: InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1
Stored Murcko scaffold: N(=Cc1cc2c3ccc4OC(OC=CCCCCCCCCC=CC=C[CH]Nc1c3)[CH]c42)N5CCN(CC5)C6CCCC6

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 220.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 877.032 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.255; 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 · 26719839