Molecule card · MolClass #31671
49818682
49818682: 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
- 49818682Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31671
- InChIKey
- WGJNTUUQLYXKOS-UHFFFAOYSA-N
- Canonical SMILES
- CCn4ccnc4(CN(C)Cc2c(nc1ccc(cn12)Cl)C(=O)N3CCCCCCC3)
- Standard InChI
- InChI=1S/C23H31ClN6O/c1-3-28-14-11-25-21(28)17-27(2)16-19-22(26-20-10-9-18(24)15-30(19)20)23(31)29-12-7-5-4-6-8-13-29/h9-11,14-15H,3-8,12-13,16-17H2,1-2H3
- Stored Murcko scaffold
- n1cc[nH]c1CNCc2c(nc3ccccn32)[CH]N4CCCCCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.986 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.12
- 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 · 49818682