Molecule card · MolClass #26125
26670915
26670915: 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
- 26670915Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26125
- InChIKey
- KFVSRNXTWJGDHQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCC1Cc2nc(c(C#N)cc2(CO1))Cl
- Standard InChI
- InChI=1S/C12H13ClN2O/c1-2-3-10-5-11-9(7-16-10)4-8(6-14)12(13)15-11/h4,10H,2-3,5,7H2,1H3
- Stored Murcko scaffold
- n1cccc2c1CCOC2
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.698 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.234
- 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 · 26670915