Molecule card · MolClass #33181
47197585
47197585: 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
- 47197585Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33181
- InChIKey
- CIXTWNNLMOWJGX-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(CN2CCN(CC1CC1)CC2(CCO))
- Standard InChI
- InChI=1S/C18H28N2O/c1-15-4-2-3-5-17(15)13-20-10-9-19(12-16-6-7-16)14-18(20)8-11-21/h2-5,16,18,21H,6-14H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCN(CC2)CC3CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.277
- 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 · 47197585