Molecule card · MolClass #25547
17433109
17433109: 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
- 17433109Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25547
- InChIKey
- NCTHTNCTMQAJDU-UHFFFAOYSA-O
- Canonical SMILES
- O=C1C2CCCC1C(CC2)[N+]3CCCC3
- Standard InChI
- InChI=1S/C13H21NO/c15-13-10-4-3-5-11(13)12(7-6-10)14-8-1-2-9-14/h10-12H,1-9H2/p+1
- Stored Murcko scaffold
- [CH]1C2CCCC1C(CC2)[NH+]3CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.403
- 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 · 17433109