Molecule card · MolClass #28094
7976471
7976471: 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
- 7976471Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28094
- InChIKey
- JIQLBNCILJHELB-KAMYIIQDSA-N
- Canonical SMILES
- CC(=O)NC(C)(C)C1CC=C(C)C(C1)=NO
- Standard InChI
- InChI=1S/C12H20N2O2/c1-8-5-6-10(7-11(8)14-16)12(3,4)13-9(2)15/h5,10,16H,6-7H2,1-4H3,(H,13,15)/b14-11-
- Stored Murcko scaffold
- C=1[CH]CCCC1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.27
- 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 · 7976471