Molecule card · MolClass #16037
1264557
1264557: 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
- 17408294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 16037
- InChIKey
- HAQJGWJLNVFFPT-UHFFFAOYSA-N
- Canonical SMILES
- O=C4NN(c1ccccc1)C(=O)C5C3C=CC(C2CC23)C45
- Standard InChI
- InChI=1S/C17H16N2O2/c20-16-14-10-6-7-11(13-8-12(10)13)15(14)17(21)19(18-16)9-4-2-1-3-5-9/h1-7,10-15H,8H2,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C3C([CH]N2)C4C=CC3C5CC45
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.57
- 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 · 1264557
Antifungal Pump Inhibitors
Dataset #18 · 17408294