Molecule card · MolClass #30817
24784515
24784515: 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
- 24784515Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30817
- InChIKey
- HYRDQBVNOSFELY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C#CCN2CCOCC2
- Standard InChI
- InChI=1S/C13H15NO/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6H,8-12H2
- Stored Murcko scaffold
- C(#CCN1CCOCC1)c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.033
- 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 · 24784515