Molecule card · MolClass #27085
863208
863208: 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
- 863208Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27085
- InChIKey
- WGYLGRKNLKPQND-FCDQGJHFSA-N
- Canonical SMILES
- CC(C)N3C=4C=C1C=CC=CN1C(=O)C=4(C=C(C#N)C3(=NC(=O)c2ccco2))
- Standard InChI
- InChI=1S/C21H16N4O3/c1-13(2)25-17-11-15-6-3-4-8-24(15)21(27)16(17)10-14(12-22)19(25)23-20(26)18-7-5-9-28-18/h3-11,13H,1-2H3/b23-19+
- Stored Murcko scaffold
- N([CH]c1occc1)=C2C=CC=3[CH]N4C=CC=CC4=CC3N2
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
- 6
- 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
- 89.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.107
- 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 · 863208