Molecule card · MolClass #16297
1938202
1938202: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7974493Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 16297
- InChIKey
- GHLIFTSCRSQYIY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1cccc(C)c1n3nnnc3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H18N4/c1-12(2)15-11-7-8-13(3)16(15)21-17(18-19-20-21)14-9-5-4-6-10-14/h4-12H,1-3H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(n1)-c3ccccc3
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
- 0
- 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
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.087
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1938202
Antifungal Pump Inhibitors
Dataset #18 · 7974493