Molecule card · MolClass #28483
7977191
7977191: 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
- 7977191Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28483
- InChIKey
- UONIRHZLGOAOSO-JBOZTJCHSA-N
- Canonical SMILES
- CC(C=C(O)c1ccncc1)=Nc2ccccc2(O)
- Standard InChI
- InChI=1S/C15H14N2O2/c1-11(17-13-4-2-3-5-14(13)18)10-15(19)12-6-8-16-9-7-12/h2-10,18-19H,1H3/b15-10-,17-11+
- Stored Murcko scaffold
- n1ccc(cc1)C=CC=Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.09
- 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 · 7977191