Molecule card · MolClass #30729
14743033
14743033: 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
- 14743033Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30729
- InChIKey
- HLPQYHAGQBGRBI-VCHYOVAHSA-N
- Canonical SMILES
- COc3cccc(C=Nn2cnc1ccccc12)c3(OC)
- Standard InChI
- InChI=1S/C16H15N3O2/c1-20-15-9-5-6-12(16(15)21-2)10-18-19-11-17-13-7-3-4-8-14(13)19/h3-11H,1-2H3/b18-10+
- Stored Murcko scaffold
- n1cn(N=Cc2ccccc2)c3ccccc13
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
- 2
- 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
- 48.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.807
- 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 · 14743033