Molecule card · MolClass #28060
47194277
47194277: 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
- 47194277Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28060
- InChIKey
- CGLPKGVDOFMFCQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCC(C(N1)C2CC=CCC2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H16N2O3/c14-10-7-6-9(13(15)16)11(12-10)8-4-2-1-3-5-8/h1-2,8-9,11H,3-7H2,(H,12,14)
- Stored Murcko scaffold
- C1=CCC(CC1)C2N[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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.587
- 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 · 47194277