Molecule card · MolClass #34087
46501029
46501029: 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
- 46501029Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34087
- InChIKey
- RDXALFGZMKKFLD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c2nc(nc1CCCOc12)c3ccccc3
- Standard InChI
- InChI=1S/C17H20N2O/c1-17(2,3)15-14-13(10-7-11-20-14)18-16(19-15)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
- Stored Murcko scaffold
- n1cc2OCCCc2nc1-c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.028
- 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 · 46501029