Molecule card · MolClass #32288
14738690
14738690: 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
- 14738690Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32288
- InChIKey
- WKUJMDZEOHQASN-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)c2cc(C)c3c(O)cccc3(n2)
- Standard InChI
- InChI=1S/C16H20N2O/c1-11-6-8-18(9-7-11)15-10-12(2)16-13(17-15)4-3-5-14(16)19/h3-5,10-11,19H,6-9H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1N3CCCCC3
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.585
- 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 · 14738690