Molecule card · MolClass #28675
864618
864618: 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
- 864618Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28675
- InChIKey
- LVSJROUQVIAFST-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCOc1nc(C)nc2c3ccccc3(oc12)
- Standard InChI
- InChI=1S/C17H21N3O2/c1-4-20(5-2)10-11-21-17-16-15(18-12(3)19-17)13-8-6-7-9-14(13)22-16/h6-9H,4-5,10-11H2,1-3H3
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.874
- 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 · 864618