Molecule card · MolClass #29516
864319
864319: 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
- 864319Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29516
- InChIKey
- TUUINOLHOAIXHZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCc2nc(N)c(C#N)c(c2(C1))c3cccn3(C)
- Standard InChI
- InChI=1S/C16H18N4/c1-10-5-6-13-11(8-10)15(12(9-17)16(18)19-13)14-4-3-7-20(14)2/h3-4,7,10H,5-6,8H2,1-2H3,(H2,18,19)
- Stored Murcko scaffold
- n1ccc(-c2ccc[nH]2)c3c1CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.884
- 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 · 864319