Molecule card · MolClass #33134
47197138
47197138: 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
- 47197138Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33134
- InChIKey
- BJMOVCGRXXLABN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)N2CCN(CCCc1ccccc1)CC2(CCO)
- Standard InChI
- InChI=1S/C18H30N2O/c1-16(2)20-13-12-19(15-18(20)10-14-21)11-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18,21H,6,9-15H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CCCN2CCNCC2
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.
- 7976230#40091
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.501
- 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 · 47197138