Molecule card · MolClass #9206

Azithromycin

Azithromycin: 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: AzithromycinBlood Brain Barrier · compound_name
MolClass ID: 9206
InChIKey: MQTOSJVFKKJCRP-KGEVOQJASA-N
Canonical SMILES: CCC3OC(=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)CN(C)C(C)C(O)C3(C)(O)
Standard InChI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22-,23+,24-,25+,26+,27-,28-,29-,30-,31?,32+,33+,35+,36-,37-,38+/m1/s1
Stored Murcko scaffold: O1[CH]CC(OC2OCCCC2)CC(OC3OCCCC3)CCCCNCCCC1

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 748.986 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.888; 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.

Blood Brain Barrier
Dataset #7 · Azithromycin