Molecule card · MolClass #33921
85198175
85198175: 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
- 85198175Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33921
- InChIKey
- VXFMOGCFIGEVGW-DYTRJAOYSA-N
- Canonical SMILES
- CCCC(c1cnc(nc1)OC)=C3c4ccccc4(C(=O)N3(c2ccccc2))
- Standard InChI
- InChI=1S/C23H21N3O2/c1-3-9-18(16-14-24-23(28-2)25-15-16)21-19-12-7-8-13-20(19)22(27)26(21)17-10-5-4-6-11-17/h4-8,10-15H,3,9H2,1-2H3/b21-18+
- Stored Murcko scaffold
- n1cncc(c1)C=C2c3ccccc3[CH]N2c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.78
- 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 · 85198175