Molecule card · MolClass #29137
17416320
17416320: 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
- 17416320Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29137
- InChIKey
- XKDYZWOIADZAEZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc2ccc(OCCn1cccc1(C=O))c(c2)OC
- Standard InChI
- InChI=1S/C17H19NO3/c1-3-5-14-7-8-16(17(12-14)20-2)21-11-10-18-9-4-6-15(18)13-19/h3-4,6-9,12-13H,1,5,10-11H2,2H3
- Stored Murcko scaffold
- O(c1ccccc1)CCn2cccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.499
- 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 · 17416320