Molecule card · MolClass #1285
Avermectin B1
Avermectin B1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Avermectin B1Flucanozole Synergizer · compound_name
- MolClass ID
- 1285
- InChIKey
- Not recorded
- Canonical SMILES
- [*]C(C)C1OC7(C=CC1(C))(CC4CC(CC=C(C)C(OC3CC(OC)C(OC2CC(OC)C(O)C(C)O2)C(C)O3)C(C)C=CC=C5COC6C(O)C(C)=CC(C(=O)O4)C56(O))O7)
- Standard InChI
- null
- Stored Murcko scaffold
- O1[CH]C2C=CCC3OCC(=CC=CCC(OC4OCC(OC5OCCCC5)CC4)C=CCC6OC7(OCCC=C7)CC1C6)C32
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 170.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 844.018 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.181
- 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 · Avermectin B1