Molecule card · MolClass #31951
56316548
56316548: 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
- 56316548Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31951
- InChIKey
- ZPWCQNCVUQPPLE-UHFFFAOYSA-N
- Canonical SMILES
- OC1CCC(CC1)NC(=O)CN3C(=O)C=Nc2ccccc23
- Standard InChI
- InChI=1S/C16H19N3O3/c20-12-7-5-11(6-8-12)18-15(21)10-19-14-4-2-1-3-13(14)17-9-16(19)22/h1-4,9,11-12,20H,5-8,10H2,(H,18,21)
- Stored Murcko scaffold
- N1=C[CH]N(c2ccccc12)C[CH]NC3CCCCC3
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
- 6
- 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
- 82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.286
- 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 · 56316548