Molecule card · MolClass #26453
24823967
24823967: 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
- 24823967Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26453
- InChIKey
- WRCTUFLKPSXQDM-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CCc2c(O)c3ccccc3(nc2(O1)))
- Standard InChI
- InChI=1S/C14H15NO2/c1-14(2)8-7-10-12(16)9-5-3-4-6-11(9)15-13(10)17-14/h3-6H,7-8H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- n1c2OCCCc2cc3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.443
- 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 · 24823967