Molecule card · MolClass #30039
22405004
22405004: 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
- 22405004Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30039
- InChIKey
- DAXQBJCXVSCYTA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)C2=NCCn3cccc23
- Standard InChI
- InChI=1S/C15H16N2O2/c1-18-11-5-6-12(14(10-11)19-2)15-13-4-3-8-17(13)9-7-16-15/h3-6,8,10H,7,9H2,1-2H3
- Stored Murcko scaffold
- N1=C(c2ccccc2)c3cccn3CC1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.679
- 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 · 22405004