Molecule card · MolClass #35368
7975054
7975054: 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
- 7975054Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35368
- InChIKey
- QSGHUOVIMLGUJC-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)Cc2cc(ccc23)CN4CCOCC4
- Standard InChI
- InChI=1S/C18H19NO/c1-2-4-17-15(3-1)12-16-11-14(5-6-18(16)17)13-19-7-9-20-10-8-19/h1-6,11H,7-10,12-13H2
- Stored Murcko scaffold
- O1CCN(Cc2ccc3-c4ccccc4Cc3c2)CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.257
- 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 · 7975054