Molecule card · MolClass #31226
24800376
24800376: 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
- 24800376Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31226
- InChIKey
- LELRLHIYOFRVAH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1c3nc(CN(C)C(C)c2ccon2)c(C)o3
- Standard InChI
- InChI=1S/C18H21N3O2/c1-12-7-5-6-8-15(12)18-19-17(14(3)23-18)11-21(4)13(2)16-9-10-22-20-16/h5-10,13H,11H2,1-4H3
- Stored Murcko scaffold
- n1occc1CNCc2nc(oc2)-c3ccccc3
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
- 2
- 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
- 55.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.466
- 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 · 24800376