Molecule card · MolClass #26133
49681775
49681775: 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
- 49681775Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26133
- InChIKey
- Not recorded
- Canonical SMILES
- C=C(C)CN1CCC57(C3Oc6c(O)ccc(CC1C5(O)(Cc2c4ccccc4([nH]c23)))c67)
- Standard InChI
- null
- Stored Murcko scaffold
- O1c2cccc3c2C45CCNC(C3)C5Cc6c7ccccc7[nH]c6C14
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.
- 26719804#35772
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.482
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 49681775