Molecule card · MolClass #31272
26662895
26662895: 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
- 26662895Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31272
- InChIKey
- CXTKSNBYPRYPNI-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC=3OC(N)=C(C#N)C(CCC1CCCCC1)C=3(C(=O)O2)
- Standard InChI
- InChI=1S/C18H22N2O3/c1-11-9-15-16(18(21)22-11)13(14(10-19)17(20)23-15)8-7-12-5-3-2-4-6-12/h9,12-13H,2-8,20H2,1H3
- Stored Murcko scaffold
- O1C=CC=2OC=CC(C2[CH]1)CCC3CCCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.152
- 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 · 26662895