Molecule card · MolClass #33332
24799874
24799874: 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
- 24799874Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33332
- InChIKey
- ITESEGOBVXYTCZ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)C4CCCCN4(Cc3nc(Cc2ccccc2Cl)no3)
- Standard InChI
- InChI=1S/C20H21ClN4O/c21-16-8-2-1-7-15(16)13-19-23-20(26-24-19)14-25-12-6-4-10-18(25)17-9-3-5-11-22-17/h1-3,5,7-9,11,18H,4,6,10,12-14H2
- Stored Murcko scaffold
- n1oc(nc1Cc2ccccc2)CN3CCCCC3c4ncccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.861 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.863
- 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 · 24799874