Molecule card · MolClass #30583
17411894
17411894: 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
- 17411894Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30583
- InChIKey
- VOELTRHCHSWGLV-UHFFFAOYSA-N
- Canonical SMILES
- COCCCN2Cc1ccccc1C2(=N)
- Standard InChI
- InChI=1S/C12H16N2O/c1-15-8-4-7-14-9-10-5-2-3-6-11(10)12(14)13/h2-3,5-6,13H,4,7-9H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]NC2
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.
- 22409615#28165
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
- 36.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.634
- 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 · 17411894