Molecule card · MolClass #3342
580-20-1
580-20-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 856271Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 3342
- InChIKey
- XCRPPAPDRUBKRJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc2cccnc2(c1)
- Standard InChI
- InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H
- Stored Murcko scaffold
- n1cccc2ccccc12
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.
- LOPAC 00503#298
- LOPAC 01328#316
- LOPAC 00360#389
- LOPAC 00915#463
- LOPAC 00372#650
- Dibucaine#1386
- Primaquine diphosphate#1497
- Clioquinol#1952
- CHLOROXINE#2112
- CLOXYQUIN#2123
- CHLOROACETOXYQUINOLINE#2125
- BROXYQUINOLINE#2252
- 578-66-5#2549
- 611-35-8#2556
- 56961-79-6#2700
- 59-00-7#2745
- 580-17-6#2771
- 612-57-7#2789
- 523-61-5#2842
- 16650-32-1#2997
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 145.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.719
- 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.
Toxicity Benchmark
Dataset #5 · 580-20-1
Ames Categorization
Dataset #6 · 580-20-1
Antifungal Pump Inhibitors
Dataset #18 · 856271