Structure of molecule 1772

Molecule card · MolClass #1772

Dirithromycin

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
DirithromycinFlucanozole Synergizer · compound_name
11532875Mitochondrial Fusion · compound_name
MolClass ID
1772
InChIKey
WLOHNSSYAXHWNR-DWIOZXRMSA-N
Canonical SMILES
CCC4OC(=O)C(C)C(OC1CC(C)(OC)C(O)C(C)O1)C(C)C(OC2OC(C)CC(C2(O))N(C)C)C(C)(O)CC(C)C3NC(COCCOC)OC(C3(C))C4(C)(O)
Standard InChI
InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1
Stored Murcko scaffold
O1[CH]CC(OC2OCCCC2)CC(OC3OCCCC3)CCCC4NCOC(CC1)C4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
16
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
196.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
835.075 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.555
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.

  • Flucanozole Synergizer

    Dataset #3 · Dirithromycin

  • Mitochondrial Fusion

    Dataset #19 · 11532875