Molecule card · MolClass #32594
85198274
85198274: 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
- 85198274Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32594
- InChIKey
- LOEXEHUUJPMAPF-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)c2cc3ccccc3(cn2)
- Standard InChI
- InChI=1S/C15H17N/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15/h4-5,8-12H,1-3,6-7H2
- Stored Murcko scaffold
- n1cc2ccccc2cc1C3CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.264
- 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 · 85198274