Molecule card · MolClass #32108
49647639
49647639: 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
- 49647639Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32108
- InChIKey
- BUOHSGJGAWUXEO-YBFXNURJSA-N
- Canonical SMILES
- CN(C)C=Nc1ccc2NC=4C(=Cc2(c1))N=c3ccccc3=4
- Standard InChI
- InChI=1S/C18H16N4/c1-22(2)11-19-13-7-8-15-12(9-13)10-17-18(21-15)14-5-3-4-6-16(14)20-17/h3-11,21H,1-2H3/b19-11+
- Stored Murcko scaffold
- N1=c2ccccc2=C3Nc4ccccc4C=C13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.72
- 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 · 49647639