Molecule card · MolClass #26411
26730982
26730982: 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
- 26730982Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26411
- InChIKey
- OIXZVVLCCMRMDO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c2cncc(C#CCC1CCCCC1)c2
- Standard InChI
- InChI=1S/C15H17NO2/c17-15(18)14-9-13(10-16-11-14)8-4-7-12-5-2-1-3-6-12/h9-12H,1-3,5-7H2,(H,17,18)
- Stored Murcko scaffold
- C(#CCC1CCCCC1)c2cnccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.39
- 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 · 26730982