Molecule card · MolClass #28855
49643089
49643089: 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
- 49643089Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28855
- InChIKey
- UQGURPVMSNBQFQ-UHFFFAOYSA-N
- Canonical SMILES
- COCCNc2c3ccccc3(nc1CCCc12)
- Standard InChI
- InChI=1S/C15H18N2O/c1-18-10-9-16-15-11-5-2-3-7-13(11)17-14-8-4-6-12(14)15/h2-3,5,7H,4,6,8-10H2,1H3,(H,16,17)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1CCC3
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.
- 3105920#11311
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.93
- 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 · 49643089