Molecule card · MolClass #16039
1486835
1486835: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7976951Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 16039
- InChIKey
- QEILFVKVBAOMAK-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc2C(=O)Oc1ccccc1c2n3c4ccccc4
- Standard InChI
- InChI=1S/C17H12N2O2/c1-11-18-15-16(19(11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)21-17(15)20/h2-10H,1H3
- Stored Murcko scaffold
- n1cn(-c2ccccc2)c-3c1[CH]Oc4ccccc43
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.
- 7972271#39131
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.451
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1486835
Antifungal Pump Inhibitors
Dataset #18 · 7976951