Molecule card · MolClass #33738
17402309
17402309: 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
- 17402309Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33738
- InChIKey
- LNRWWJJXODNBCX-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNc2nc(c1ccccc1)c(cc2(C#N))C(=O)OCC
- Standard InChI
- InChI=1S/C18H17N3O2/c1-3-10-20-17-14(12-19)11-15(18(22)23-4-2)16(21-17)13-8-6-5-7-9-13/h3,5-9,11H,1,4,10H2,2H3,(H,20,21)
- Stored Murcko scaffold
- n1ccccc1-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.87
- 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 · 17402309