Molecule card · MolClass #27987
26669586
26669586: 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
- 26669586Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27987
- InChIKey
- GDUFQVSKMKRBBJ-NTEUORMPSA-N
- Canonical SMILES
- NNC(=O)C(O)=CC3=NC1(CCCC1)Cc2ccccc23
- Standard InChI
- InChI=1S/C16H19N3O2/c17-19-15(21)14(20)9-13-12-6-2-1-5-11(12)10-16(18-13)7-3-4-8-16/h1-2,5-6,9,20H,3-4,7-8,10,17H2,(H,19,21)/b14-9+
- Stored Murcko scaffold
- N1=Cc2ccccc2CC13CCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.3
- 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 · 26669586