Molecule card · MolClass #33229
24798532
24798532: 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
- 24798532Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33229
- InChIKey
- SHLZAWNZYJZEBD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4noc(CN3CCCCC3(c2nccn2(C)))n4
- Standard InChI
- InChI=1S/C19H23N5O2/c1-23-12-10-20-19(23)16-5-3-4-11-24(16)13-17-21-18(22-26-17)14-6-8-15(25-2)9-7-14/h6-10,12,16H,3-5,11,13H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CN3CCCCC3c4ncc[nH]4
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
- 69.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.758
- 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 · 24798532