Molecule card · MolClass #26898
4241104
4241104: 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
- 4241104Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26898
- InChIKey
- LCESFZPIVFLOLG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC3C1CCCC3(C(CC1)N2CCCC2)
- Standard InChI
- InChI=1S/C15H25NO2/c1-11(17)18-15-12-5-4-6-13(15)14(8-7-12)16-9-2-3-10-16/h12-15H,2-10H2,1H3
- Stored Murcko scaffold
- N1(CCCC1)C2CCC3CCCC2C3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.719
- 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 · 4241104