Molecule card · MolClass #31807
49818698
49818698: 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
- 49818698Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31807
- InChIKey
- VRGUPTPSKZYNPY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cnn1(C))CN2CCCC(C2)C(=O)Nc3cccc(c3)n4cccn4
- Standard InChI
- InChI=1S/C21H26N6O/c1-16-18(13-23-25(16)2)15-26-10-4-6-17(14-26)21(28)24-19-7-3-8-20(12-19)27-11-5-9-22-27/h3,5,7-9,11-13,17H,4,6,10,14-15H2,1-2H3,(H,24,28)
- Stored Murcko scaffold
- n1cc(c[nH]1)CN2CCCC([CH]Nc3cccc(c3)-n4nccc4)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.952
- 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 · 49818698