Molecule card · MolClass #27231
7972018
7972018: 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
- 7972018Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27231
- InChIKey
- RJNRCAWWBCOWIY-SAPNQHFASA-N
- Canonical SMILES
- Cc2nc(CN1CCCC1(=NC#N))n(n2)c3ccccc3
- Standard InChI
- InChI=1S/C15H16N6/c1-12-18-15(10-20-9-5-8-14(20)17-11-16)21(19-12)13-6-3-2-4-7-13/h2-4,6-7H,5,8-10H2,1H3/b17-14+
- Stored Murcko scaffold
- n1cnn(-c2ccccc2)c1CN3[CH]CCC3
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.
- 1925343#15590
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 70.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.075
- 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 · 7972018