Molecule card · MolClass #26618
26665838
26665838: 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
- 26665838Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26618
- InChIKey
- DDGJLZWYTNCSEI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C=C=Nc1ccccc1)C(=O)N=C=Cc2ccccc2
- Standard InChI
- InChI=1S/C18H12N2O2/c21-17(12-14-19-16-9-5-2-6-10-16)18(22)20-13-11-15-7-3-1-4-8-15/h1-12H
- Stored Murcko scaffold
- C(=Nc1ccccc1)=C[CH][CH]N=C=Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.927
- 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 · 26665838