Molecule card · MolClass #33887
49828033
49828033: 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
- 49828033Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33887
- InChIKey
- Not recorded
- Canonical SMILES
- CC(=O)c3c(C)[nH]c(C(=O)NC1CCSc2ccccc12)c3(C)
- Standard InChI
- null
- Stored Murcko scaffold
- S1c2ccccc2C(N[CH]c3ccc[nH]3)CC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.516
- 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 · 49828033