Molecule card · MolClass #27024
22414462
22414462: 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
- 22414462Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27024
- InChIKey
- FWCGEIYOWVKEAP-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1c(OCC(=O)N1(CC(N)=O))c(n2)Cl
- Standard InChI
- InChI=1S/C9H9ClN4O3/c1-4-12-8(10)7-9(13-4)14(2-5(11)15)6(16)3-17-7/h2-3H2,1H3,(H2,11,15)
- Stored Murcko scaffold
- n1cnc2[N][CH]COc2c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.646 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.09
- 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 · 22414462