Molecule card · MolClass #29442
857168
857168: 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
- 857168Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29442
- InChIKey
- XEHJOSYPNNEARP-UHFFFAOYSA-N
- Canonical SMILES
- OC2C[N+]1(CCCCC1)C2
- Standard InChI
- InChI=1S/C8H16NO/c10-8-6-9(7-8)4-2-1-3-5-9/h8,10H,1-7H2/q+1
- Stored Murcko scaffold
- C1CC[N+]2(CC1)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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 142.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.146
- 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 · 857168