Molecule card · MolClass #27164
22415327
22415327: 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
- 22415327Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27164
- InChIKey
- FMWONULLLVRUJH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2C(O)CC(C)N2(c1ccccc1)
- Standard InChI
- InChI=1S/C12H16N2O2/c1-9-8-12(16)14(10(2)15)13(9)11-6-4-3-5-7-11/h3-7,9,12,16H,8H2,1-2H3
- Stored Murcko scaffold
- [N]1N(c2ccccc2)CCC1
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
- 4
- 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
- 43.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.682
- 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 · 22415327