Molecule card · MolClass #27752
49647441
49647441: 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
- 49647441Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27752
- InChIKey
- FCUKOCKCWNINSV-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(NC1CCCC1)n4ncc(c2ccccc2)c4(n3)
- Standard InChI
- InChI=1S/C18H20N4/c1-13-11-17(21-15-9-5-6-10-15)22-18(20-13)16(12-19-22)14-7-3-2-4-8-14/h2-4,7-8,11-12,15,21H,5-6,9-10H2,1H3
- Stored Murcko scaffold
- n1ccc(NC2CCCC2)n3ncc(-c4ccccc4)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.345
- 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 · 49647441