Molecule card · MolClass #34798
22414391
22414391: 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
- 22414391Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34798
- InChIKey
- VVFYQOKKAYLJKP-MDZDMXLPSA-N
- Canonical SMILES
- CCn2ncc(C=CC(=O)c1ccccc1)c2(C)
- Standard InChI
- InChI=1S/C15H16N2O/c1-3-17-12(2)14(11-16-17)9-10-15(18)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3/b10-9+
- Stored Murcko scaffold
- n1cc(C=C[CH]c2ccccc2)c[nH]1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3
- 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 · 22414391