Molecule card · MolClass #28564
56462834
56462834: 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
- 56462834Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28564
- InChIKey
- HBCWDQYGCQFMNV-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1c2ccccc2(nn1(CCO))
- Standard InChI
- InChI=1S/C11H14N2O2/c1-2-15-11-9-5-3-4-6-10(9)12-13(11)7-8-14/h3-6,14H,2,7-8H2,1H3
- Stored Murcko scaffold
- n1[nH]cc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 47.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 206.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.386
- 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 · 56462834