Molecule card · MolClass #29265
24817547
24817547: 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
- 24817547Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29265
- InChIKey
- DXWYPOLRGKWBOK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)COn2ccnc2
- Standard InChI
- InChI=1S/C14H18N2O/c1-14(2,3)13-6-4-12(5-7-13)10-17-16-9-8-15-11-16/h4-9,11H,10H2,1-3H3
- Stored Murcko scaffold
- n1ccn(OCc2ccccc2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.007
- 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 · 24817547