Molecule card · MolClass #31859
24828312
24828312: 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
- 24828312Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31859
- InChIKey
- LXYJKUAYBDRLPC-ATJXCDBQSA-N
- Canonical SMILES
- CCCCN4C(=O)C(=Nc2cccc1cnccc12)c3ccccc34
- Standard InChI
- InChI=1S/C21H19N3O/c1-2-3-13-24-19-10-5-4-8-17(19)20(21(24)25)23-18-9-6-7-15-14-22-12-11-16(15)18/h4-12,14H,2-3,13H2,1H3/b23-20-
- Stored Murcko scaffold
- n1ccc2c(N=C3[CH][N]c4ccccc43)cccc2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.749
- 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 · 24828312