Molecule card · MolClass #29005
22415547
22415547: 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
- 22415547Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29005
- InChIKey
- QJKHGXGCVZOELD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(C)c(ccc2(NC1=CC(=O)CC(C)(C)C1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H20N2O3/c1-10-11(2)15(18(20)21)6-5-14(10)17-12-7-13(19)9-16(3,4)8-12/h5-7,17H,8-9H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2=C[CH]CCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.257
- 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 · 22415547