Molecule card · MolClass #28921
14727643
14727643: 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
- 14727643Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28921
- InChIKey
- IUADYGKGLBCALL-WJDWOHSUSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))n4nc(C)c(C=C2C=Nc3ccccc23)c4(O)
- Standard InChI
- InChI=1S/C21H19N3O/c1-13-8-9-17(10-14(13)2)24-21(25)19(15(3)23-24)11-16-12-22-20-7-5-4-6-18(16)20/h4-12,25H,1-3H3/b16-11-
- Stored Murcko scaffold
- N1=CC(=Cc2cnn(c2)-c3ccccc3)c4ccccc14
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.684
- 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 · 14727643