Molecule card · MolClass #30362
17413912
17413912: 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
- 17413912Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30362
- InChIKey
- KHSAIRWSAIACLJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCOC2(OC(=O)c1ccccc12)(c3ccccc3)
- Standard InChI
- InChI=1S/C21H24O3/c1-2-3-4-5-11-16-23-21(17-12-7-6-8-13-17)19-15-10-9-14-18(19)20(22)24-21/h6-10,12-15H,2-5,11,16H2,1H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2C1c3ccccc3
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.
- 17413913#50932
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.316
- 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 · 17413912