Molecule card · MolClass #28534
26664902
26664902: 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
- 26664902Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28534
- InChIKey
- HEHIIWLITYVBJC-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc2c(CCc1cnoc12)c(OC)c3(OC)
- Standard InChI
- InChI=1S/C14H15NO4/c1-16-11-6-10-9(13(17-2)14(11)18-3)5-4-8-7-15-19-12(8)10/h6-7H,4-5H2,1-3H3
- Stored Murcko scaffold
- n1oc2-c3ccccc3CCc2c1
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.
- 24785551#32071
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 53.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.153
- 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 · 26664902